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ASINEX-ZINC00047685

 MMsINC code: MMs00064283
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1ccnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C16H15N3O3S/c1-9(2)12(13(20)18-16-17-7-8-23-16)19-14(21)10-5-3-4-6-11(10)15(19)22/h3-9,12H,1-2H3,(H,17,18,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.13328  SlogP: 2.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999849  Sterimol/B1: 2.31356  Sterimol/B2: 3.47989  Sterimol/B3: 4.52288
  Sterimol/B4: 8.40866  Sterimol/L: 15.8393 
 
 Surface and Volume Properties
  Accessible surface: 531.724  Positive charged surface: 293.284  Negative charged surface: 238.44  Volume: 293
  Hydrophobic surface: 391.118  Hydrophilic surface: 140.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.