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ASINEX-ZINC00412745

 MMsINC code: MMs00129759
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NC(=O)C1CC1)C
InChI:   InChI=1/C15H15N3O2S/c1-9-12(14(20)17-11-5-3-2-4-6-11)21-15(16-9)18-13(19)10-7-8-10/h2-6,10H,7-8H2,1H3,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.8035  SlogP: 3.05232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265361  Sterimol/B1: 2.25246  Sterimol/B2: 2.42322  Sterimol/B3: 3.67859
  Sterimol/B4: 8.12114  Sterimol/L: 17.4143 
 
 Surface and Volume Properties
  Accessible surface: 546.153  Positive charged surface: 320.96  Negative charged surface: 225.194  Volume: 278.25
  Hydrophobic surface: 400.741  Hydrophilic surface: 145.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.