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CHEMDIV-ZINC01282817

 MMsINC code: MMs00865085
Type: Neutral
Formula: C22H19ClN4O2S
SMILES:   Clc1ccccc1CSc1nc2n(n1)C(C1=C(N2)CCCC1=O)c1ccc(O)cc1
InChI:   InChI=1/C22H19ClN4O2S/c23-16-5-2-1-4-14(16)12-30-22-25-21-24-17-6-3-7-18(29)19(17)20(27(21)26-22)13-8-10-15(28)11-9-13/h1-2,4-5,8-11,20,28H,3,6-7,12H2,(H,24,25,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.939 g/mol  logS: -6.98247  SlogP: 5.3133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680838  Sterimol/B1: 3.03111  Sterimol/B2: 4.80166  Sterimol/B3: 5.99434
  Sterimol/B4: 6.35565  Sterimol/L: 18.4449 
 
 Surface and Volume Properties
  Accessible surface: 688.915  Positive charged surface: 378.883  Negative charged surface: 310.032  Volume: 387.625
  Hydrophobic surface: 505.542  Hydrophilic surface: 183.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.