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CHEMDIV-ZINC06721253

 MMsINC code: MMs01000776
Type: Neutral
Formula: C21H21ClN4OS
SMILES:   Clc1cc(NC(=O)CSc2nc3c(nc2N2CCCC2)cccc3)c(cc1)C
InChI:   InChI=1/C21H21ClN4OS/c1-14-8-9-15(22)12-18(14)23-19(27)13-28-21-20(26-10-4-5-11-26)24-16-6-2-3-7-17(16)25-21/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=175.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.945 g/mol  logS: -5.69898  SlogP: 4.92262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197085  Sterimol/B1: 2.89685  Sterimol/B2: 3.50808  Sterimol/B3: 4.78251
  Sterimol/B4: 8.13708  Sterimol/L: 17.2502 
 
 Surface and Volume Properties
  Accessible surface: 686.596  Positive charged surface: 410.18  Negative charged surface: 276.416  Volume: 378.75
  Hydrophobic surface: 584.312  Hydrophilic surface: 102.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.