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ENAMINE-ZINC05257069

 MMsINC code: MMs01602522
Type: Neutral
Formula: C9H8N2OS
SMILES:   S1C(c2ccccc2)C(=O)NC1=N
InChI:   InChI=1/C9H8N2OS/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=10.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -3.31576  SlogP: 1.62097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114548  Sterimol/B1: 3.28455  Sterimol/B2: 3.75736  Sterimol/B3: 3.7575
  Sterimol/B4: 4.47623  Sterimol/L: 11.5487 
 
 Surface and Volume Properties
  Accessible surface: 370.1  Positive charged surface: 180.143  Negative charged surface: 189.957  Volume: 172.25
  Hydrophobic surface: 192.27  Hydrophilic surface: 177.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.