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NCID-ZINC05835435

 MMsINC code: MMs02504527
Type: Ionized
Formula: C30H36NO7S+
SMILES:   S(C)C1=CC=C2C(=CC1=O)C([NH2+]Cc1ccc(OC)c(OC)c1OC)CCc1c2c(OC)
c(OC)c(OC)c1
InChI:   InChI=1/C30H35NO7S/c1-33-23-12-9-18(27(35-3)28(23)36-4)16-31-21-11-8-17-14-24(34-2)29(37-5)30(38-6)26(17)19-10-13-25(39-7)22(32)15-20(19)21/h9-10,12-15,21,31H,8,11,16H2,1-7H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.684 g/mol  logS: -6.63107  SlogP: 4.22237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158681  Sterimol/B1: 3.19279  Sterimol/B2: 4.57964  Sterimol/B3: 5.67357
  Sterimol/B4: 11.9522  Sterimol/L: 19.4393 
 
 Surface and Volume Properties
  Accessible surface: 868.431  Positive charged surface: 677.23  Negative charged surface: 191.201  Volume: 533.5
  Hydrophobic surface: 756.438  Hydrophilic surface: 111.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02504526
NCID-ZINC05835435