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CHEMDIV-ZINC00189387

 MMsINC code: MMs00837152
Type: Neutral
Formula: C14H15N3OS
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)CC)C1
InChI:   InChI=1/C14H15N3OS/c1-2-13(18)15-14-11-8-19-9-12(11)16-17(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.36 g/mol  logS: -3.50203  SlogP: 3.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796125  Sterimol/B1: 2.51107  Sterimol/B2: 2.53683  Sterimol/B3: 3.6625
  Sterimol/B4: 9.08501  Sterimol/L: 12.6983 
 
 Surface and Volume Properties
  Accessible surface: 498.461  Positive charged surface: 299.411  Negative charged surface: 199.05  Volume: 256.625
  Hydrophobic surface: 376.231  Hydrophilic surface: 122.23
 
 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.