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ASINEX-ZINC01221560

 MMsINC code: MMs00231772
Type: Neutral
Formula: C16H16ClN5OS
SMILES:   Clc1cc2c3nnc(SCC(=O)N4CCCCC4)nc3[nH]c2cc1
InChI:   InChI=1/C16H16ClN5OS/c17-10-4-5-12-11(8-10)14-15(18-12)19-16(21-20-14)24-9-13(23)22-6-2-1-3-7-22/h4-5,8H,1-3,6-7,9H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.857 g/mol  logS: -6.3286  SlogP: 3.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152039  Sterimol/B1: 2.97573  Sterimol/B2: 3.16594  Sterimol/B3: 4.73321
  Sterimol/B4: 5.06812  Sterimol/L: 18.8417 
 
 Surface and Volume Properties
  Accessible surface: 594.188  Positive charged surface: 329.807  Negative charged surface: 258.569  Volume: 316.125
  Hydrophobic surface: 434.392  Hydrophilic surface: 159.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.