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OTAVA-ZINC05453659

 MMsINC code: MMs02597145
Type: Neutral
Formula: C11H13N3OS
SMILES:   S\C(=N\N=C/c1ccc(O)cc1)\NCC=C
InChI:   InChI=1/C11H13N3OS/c1-2-7-12-11(16)14-13-8-9-3-5-10(15)6-4-9/h2-6,8,15H,1,7H2,(H2,12,14,16)/b13-8-

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Potential Energy
Epot(MMFF94)=68.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.04372  SlogP: 1.7875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179602  Sterimol/B1: 2.28047  Sterimol/B2: 3.05088  Sterimol/B3: 3.14421
  Sterimol/B4: 6.59714  Sterimol/L: 14.339 
 
 Surface and Volume Properties
  Accessible surface: 473.874  Positive charged surface: 280.708  Negative charged surface: 193.166  Volume: 226.375
  Hydrophobic surface: 256.279  Hydrophilic surface: 217.595
 
 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.