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ASINEX-ZINC00138419

 MMsINC code: MMs00081313
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)CC
InChI:   InChI=1/C15H14N4O3S/c1-3-11-17-18-15(23-11)16-12(20)8(2)19-13(21)9-6-4-5-7-10(9)14(19)22/h4-8H,3H2,1-2H3,(H,16,18,20)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -4.39064  SlogP: 1.72367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618805  Sterimol/B1: 2.80925  Sterimol/B2: 3.20995  Sterimol/B3: 4.59949
  Sterimol/B4: 6.18456  Sterimol/L: 17.7521 
 
 Surface and Volume Properties
  Accessible surface: 555.058  Positive charged surface: 304.472  Negative charged surface: 250.585  Volume: 289
  Hydrophobic surface: 368.962  Hydrophilic surface: 186.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.