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ASINEX-ZINC02491478

 MMsINC code: MMs00273238
Type: Neutral
Formula: C7H10N2O2S2
SMILES:   s1ccnc1NC(=O)CSCCO
InChI:   InChI=1/C7H10N2O2S2/c10-2-4-12-5-6(11)9-7-8-1-3-13-7/h1,3,10H,2,4-5H2,(H,8,9,11)

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Potential Energy
Epot(MMFF94)=37.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.301 g/mol  logS: -1.84768  SlogP: 0.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135613  Sterimol/B1: 2.3747  Sterimol/B2: 2.37622  Sterimol/B3: 2.51395
  Sterimol/B4: 4.70101  Sterimol/L: 15.9849 
 
 Surface and Volume Properties
  Accessible surface: 427.792  Positive charged surface: 275.536  Negative charged surface: 152.256  Volume: 188.75
  Hydrophobic surface: 274.071  Hydrophilic surface: 153.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.