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ASINEX-ZINC02622800

 MMsINC code: MMs00275841
Type: Neutral
Formula: C18H18ClN5O2S
SMILES:   Clc1ccccc1NC(=O)CSc1nnc(n1CCOC)-c1ccncc1
InChI:   InChI=1/C18H18ClN5O2S/c1-26-11-10-24-17(13-6-8-20-9-7-13)22-23-18(24)27-12-16(25)21-15-5-3-2-4-14(15)19/h2-9H,10-12H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.894 g/mol  logS: -5.80141  SlogP: 3.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124716  Sterimol/B1: 2.22258  Sterimol/B2: 2.38232  Sterimol/B3: 3.66631
  Sterimol/B4: 9.35627  Sterimol/L: 19.5475 
 
 Surface and Volume Properties
  Accessible surface: 669.86  Positive charged surface: 417.025  Negative charged surface: 252.835  Volume: 359
  Hydrophobic surface: 541.902  Hydrophilic surface: 127.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.