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ASINEX-ZINC00270761

 MMsINC code: MMs00104477
Type: Neutral
Formula: C11H12N2S
SMILES:   S=C1N(N(C)C(=C1)C)c1ccccc1
InChI:   InChI=1/C11H12N2S/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.21638  SlogP: 2.5846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692752  Sterimol/B1: 2.81837  Sterimol/B2: 3.36752  Sterimol/B3: 3.50976
  Sterimol/B4: 5.75933  Sterimol/L: 12.453 
 
 Surface and Volume Properties
  Accessible surface: 407.818  Positive charged surface: 224.423  Negative charged surface: 183.395  Volume: 204.75
  Hydrophobic surface: 339.572  Hydrophilic surface: 68.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.