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ASINEX-ZINC04911009

 MMsINC code: MMs00403719
Type: Neutral
Formula: C14H19N3O4S
SMILES:   s1ccnc1NC(=O)CCC(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C14H19N3O4S/c18-11(17-14-15-7-8-22-14)5-6-13(20)21-9-12(19)16-10-3-1-2-4-10/h7-8,10H,1-6,9H2,(H,16,19)(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -2.35884  SlogP: 1.4638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169601  Sterimol/B1: 2.50864  Sterimol/B2: 3.14513  Sterimol/B3: 3.43808
  Sterimol/B4: 5.18162  Sterimol/L: 21.7429 
 
 Surface and Volume Properties
  Accessible surface: 606.186  Positive charged surface: 410.865  Negative charged surface: 195.321  Volume: 292
  Hydrophobic surface: 453.758  Hydrophilic surface: 152.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.