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ASINEX-ZINC00419632

 MMsINC code: MMs00132833
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1N(Cc1cc(NC(=O)CC)ccc1)C(=O)C
InChI:   InChI=1/C15H17N3O2S/c1-3-14(20)17-13-6-4-5-12(9-13)10-18(11(2)19)15-16-7-8-21-15/h4-9H,3,10H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.13883  SlogP: 3.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500848  Sterimol/B1: 3.12791  Sterimol/B2: 3.50365  Sterimol/B3: 5.39866
  Sterimol/B4: 6.05489  Sterimol/L: 14.8373 
 
 Surface and Volume Properties
  Accessible surface: 532.479  Positive charged surface: 334.486  Negative charged surface: 197.992  Volume: 284.375
  Hydrophobic surface: 408.117  Hydrophilic surface: 124.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.