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ASINEX-ZINC02284904

 MMsINC code: MMs00267557
Type: Neutral
Formula: C14H15N3O3S
SMILES:   s1cc(nc1NC(=O)C(=O)NCCCO)-c1ccccc1
InChI:   InChI=1/C14H15N3O3S/c18-8-4-7-15-12(19)13(20)17-14-16-11(9-21-14)10-5-2-1-3-6-10/h1-3,5-6,9,18H,4,7-8H2,(H,15,19)(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -3.62532  SlogP: 1.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451483  Sterimol/B1: 2.37333  Sterimol/B2: 2.37716  Sterimol/B3: 3.45122
  Sterimol/B4: 5.04969  Sterimol/L: 20.5882 
 
 Surface and Volume Properties
  Accessible surface: 560.153  Positive charged surface: 335.297  Negative charged surface: 224.856  Volume: 277
  Hydrophobic surface: 387.068  Hydrophilic surface: 173.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.