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ASINEX-ZINC01366189

 MMsINC code: MMs00248892
Type: Neutral
Formula: C18H20ClN5OS
SMILES:   Clc1cc2c3nnc(SCC(=O)N4C(CCCC4C)C)nc3[nH]c2cc1
InChI:   InChI=1/C18H20ClN5OS/c1-10-4-3-5-11(2)24(10)15(25)9-26-18-21-17-16(22-23-18)13-8-12(19)6-7-14(13)20-17/h6-8,10-11H,3-5,9H2,1-2H3,(H,20,21,23)/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.911 g/mol  logS: -6.98302  SlogP: 4.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333793  Sterimol/B1: 2.03898  Sterimol/B2: 3.09498  Sterimol/B3: 3.60967
  Sterimol/B4: 7.15128  Sterimol/L: 18.3699 
 
 Surface and Volume Properties
  Accessible surface: 615.596  Positive charged surface: 341.694  Negative charged surface: 267.954  Volume: 343
  Hydrophobic surface: 441.271  Hydrophilic surface: 174.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.