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NCID-ZINC05835429

 MMsINC code: MMs02504521
Type: Ionized
Formula: C28H29N2O4S+
SMILES:   S(C)C1=CC=C2C(=CC1=O)C([NH2+]Cc1ccc(cc1)C#N)CCc1c2c(OC)c(OC)
c(OC)c1
InChI:   InChI=1/C28H28N2O4S/c1-32-24-13-19-9-11-22(30-16-18-7-5-17(15-29)6-8-18)21-14-23(31)25(35-4)12-10-20(21)26(19)28(34-3)27(24)33-2/h5-8,10,12-14,22,30H,9,11,16H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.616 g/mol  logS: -6.83086  SlogP: 4.06825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165833  Sterimol/B1: 2.29646  Sterimol/B2: 3.19327  Sterimol/B3: 7.06962
  Sterimol/B4: 12.3894  Sterimol/L: 19.3733 
 
 Surface and Volume Properties
  Accessible surface: 789.412  Positive charged surface: 533.184  Negative charged surface: 256.228  Volume: 477.125
  Hydrophobic surface: 601.654  Hydrophilic surface: 187.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02504520
NCID-ZINC05835429