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CHEMDIV-ZINC06767536

 MMsINC code: MMs01017157
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1c(C(=O)Nc2ccc(N(C)C)cc2)c(nc1C)C
InChI:   InChI=1/C14H17N3OS/c1-9-13(19-10(2)15-9)14(18)16-11-5-7-12(8-6-11)17(3)4/h5-8H,1-4H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -2.61051  SlogP: 3.07824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227918  Sterimol/B1: 2.09633  Sterimol/B2: 2.10106  Sterimol/B3: 3.74144
  Sterimol/B4: 6.42751  Sterimol/L: 16.8256 
 
 Surface and Volume Properties
  Accessible surface: 524.697  Positive charged surface: 354.247  Negative charged surface: 170.45  Volume: 268.125
  Hydrophobic surface: 480.575  Hydrophilic surface: 44.122
 
 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.