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ASINEX-ZINC00069594

 MMsINC code: MMs00068785
Type: Neutral
Formula: C16H14ClN3O2S
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1oc2c(n1)cccc2)CC
InChI:   InChI=1/C16H14ClN3O2S/c1-2-13(15(21)20-14-8-7-10(17)9-18-14)23-16-19-11-5-3-4-6-12(11)22-16/h3-9,13H,2H2,1H3,(H,18,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.826 g/mol  logS: -5.95085  SlogP: 4.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110305  Sterimol/B1: 2.29993  Sterimol/B2: 3.14423  Sterimol/B3: 4.31553
  Sterimol/B4: 11.3091  Sterimol/L: 14.5014 
 
 Surface and Volume Properties
  Accessible surface: 593.173  Positive charged surface: 314.506  Negative charged surface: 278.667  Volume: 303.875
  Hydrophobic surface: 463.07  Hydrophilic surface: 130.103
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.