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ENAMINE-ZINC02860481

 MMsINC code: MMs01288050
Type: Neutral
Formula: C10H8N2OS
SMILES:   S=C(N)\C(=C\C=C\c1occc1)\C#N
InChI:   InChI=1/C10H8N2OS/c11-7-8(10(12)14)3-1-4-9-5-2-6-13-9/h1-6H,(H2,12,14)/b4-1+,8-3+

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Potential Energy
Epot(MMFF94)=34.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.253 g/mol  logS: -3.84056  SlogP: 2.02888  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.38306e-08  Sterimol/B1: 2.33246  Sterimol/B2: 2.33354  Sterimol/B3: 4.57283
  Sterimol/B4: 4.58657  Sterimol/L: 14.1815 
 
 Surface and Volume Properties
  Accessible surface: 418.165  Positive charged surface: 175.372  Negative charged surface: 242.793  Volume: 193
  Hydrophobic surface: 219.746  Hydrophilic surface: 198.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.