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CHEMDIV-ZINC04003518

 MMsINC code: MMs00922202
Type: Neutral
Formula: C13H12N2S
SMILES:   s1c2cc(-n3c(ccc3C)C)ccc2nc1
InChI:   InChI=1/C13H12N2S/c1-9-3-4-10(2)15(9)11-5-6-12-13(7-11)16-8-14-12/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -2.85786  SlogP: 3.70384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118075  Sterimol/B1: 2.03272  Sterimol/B2: 3.23331  Sterimol/B3: 4.1082
  Sterimol/B4: 7.02208  Sterimol/L: 13.1431 
 
 Surface and Volume Properties
  Accessible surface: 434.076  Positive charged surface: 248.293  Negative charged surface: 185.783  Volume: 223.375
  Hydrophobic surface: 368.974  Hydrophilic surface: 65.102
 
 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.