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NCID-ZINC05552873

 MMsINC code: MMs02474712
Type: Ionized
Formula: C28H29N2O2S2+
SMILES:   S(C(Sc1ccccc1)(CCC1[NH2+]CCc2c1[nH]c1c2cccc1)C(OC)=O)c1ccccc
1
InChI:   InChI=1/C28H28N2O2S2/c1-32-27(31)28(33-20-10-4-2-5-11-20,34-21-12-6-3-7-13-21)18-16-25-26-23(17-19-29-25)22-14-8-9-15-24(22)30-26/h2-15,25,29-30H,16-19H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.684 g/mol  logS: -8.22683  SlogP: 5.65807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079409  Sterimol/B1: 1.9816  Sterimol/B2: 3.34535  Sterimol/B3: 4.76869
  Sterimol/B4: 10.9198  Sterimol/L: 19.164 
 
 Surface and Volume Properties
  Accessible surface: 739.4  Positive charged surface: 462.853  Negative charged surface: 271.722  Volume: 479
  Hydrophobic surface: 641.736  Hydrophilic surface: 97.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs02474711
NCID-ZINC05552873