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ENAMINE-ZINC05210332

 MMsINC code: MMs01596986
Type: Neutral
Formula: C11H13N3S2
SMILES:   S(CCSC)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C11H13N3S2/c1-15-7-8-16-11-12-10(13-14-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=40.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -5.28406  SlogP: 2.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101314  Sterimol/B1: 2.37521  Sterimol/B2: 2.37705  Sterimol/B3: 3.32418
  Sterimol/B4: 6.66759  Sterimol/L: 15.9346 
 
 Surface and Volume Properties
  Accessible surface: 491.088  Positive charged surface: 279.885  Negative charged surface: 211.203  Volume: 236.75
  Hydrophobic surface: 333.227  Hydrophilic surface: 157.861
 
 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.