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NCID-ZINC01563837

 MMsINC code: MMs02225584
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S1CCNC1(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C13H14N2O2S/c16-12(17)13(15-5-6-18-13)7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8,14-15H,5-7H2,(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -2.66927  SlogP: 1.82767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124845  Sterimol/B1: 2.56182  Sterimol/B2: 3.38575  Sterimol/B3: 3.53209
  Sterimol/B4: 6.75542  Sterimol/L: 12.3234 
 
 Surface and Volume Properties
  Accessible surface: 447.426  Positive charged surface: 292.778  Negative charged surface: 151.601  Volume: 239.75
  Hydrophobic surface: 298.395  Hydrophilic surface: 149.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02225585
NCID-ZINC01563837