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ASINEX-ZINC00853646

 MMsINC code: MMs00194100
Type: Neutral
Formula: C19H18ClN3OS2
SMILES:   Clc1cc(NC(=O)C(Sc2ncnc3sc4CCCCc4c23)C)ccc1
InChI:   InChI=1/C19H18ClN3OS2/c1-11(17(24)23-13-6-4-5-12(20)9-13)25-18-16-14-7-2-3-8-15(14)26-19(16)22-10-21-18/h4-6,9-11H,2-3,7-8H2,1H3,(H,23,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -8.03207  SlogP: 5.34274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250203  Sterimol/B1: 2.4063  Sterimol/B2: 3.94295  Sterimol/B3: 4.13232
  Sterimol/B4: 7.06258  Sterimol/L: 18.7998 
 
 Surface and Volume Properties
  Accessible surface: 636.979  Positive charged surface: 358.113  Negative charged surface: 272.902  Volume: 355.25
  Hydrophobic surface: 507.021  Hydrophilic surface: 129.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.