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ENAMINE-ZINC03490880

 MMsINC code: MMs01471188
Type: Neutral
Formula: C13H13N3O2S2
SMILES:   s1c(nnc1SC1CCOC1=O)NCc1ccccc1
InChI:   InChI=1/C13H13N3O2S2/c17-11-10(6-7-18-11)19-13-16-15-12(20-13)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.398 g/mol  logS: -5.26937  SlogP: 2.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260847  Sterimol/B1: 3.1027  Sterimol/B2: 3.51654  Sterimol/B3: 3.54694
  Sterimol/B4: 3.91574  Sterimol/L: 18.4596 
 
 Surface and Volume Properties
  Accessible surface: 535.325  Positive charged surface: 292.785  Negative charged surface: 242.54  Volume: 269.5
  Hydrophobic surface: 382.233  Hydrophilic surface: 153.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.