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ENAMINE-ZINC04947770

 MMsINC code: MMs01568575
Type: Neutral
Formula: C16H17N3S
SMILES:   S=C(NN=C(Cc1ccccc1)Cc1ccccc1)N
InChI:   InChI=1/C16H17N3S/c17-16(20)19-18-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -4.7606  SlogP: 2.66094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183812  Sterimol/B1: 3.3061  Sterimol/B2: 3.57643  Sterimol/B3: 4.932
  Sterimol/B4: 7.83841  Sterimol/L: 13.5377 
 
 Surface and Volume Properties
  Accessible surface: 527.081  Positive charged surface: 289.751  Negative charged surface: 237.33  Volume: 284.25
  Hydrophobic surface: 392.277  Hydrophilic surface: 134.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.