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NIH-ZINC01455555

 MMsINC code: MMs02523539
Type: Neutral
Formula: C14H10ClN3O2S2
SMILES:   Clc1ccc(-n2c(nnc2SCC(O)=O)-c2sccc2)cc1
InChI:   InChI=1/C14H10ClN3O2S2/c15-9-3-5-10(6-4-9)18-13(11-2-1-7-21-11)16-17-14(18)22-8-12(19)20/h1-7H,8H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.838 g/mol  logS: -6.36273  SlogP: 3.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608003  Sterimol/B1: 2.59881  Sterimol/B2: 3.1787  Sterimol/B3: 3.67209
  Sterimol/B4: 9.79013  Sterimol/L: 15.8808 
 
 Surface and Volume Properties
  Accessible surface: 544.409  Positive charged surface: 242.509  Negative charged surface: 301.9  Volume: 288.25
  Hydrophobic surface: 378.541  Hydrophilic surface: 165.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02523540
NIH-ZINC01455555