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IBS-ZINC02238164

 MMsINC code: MMs01812435
Type: Neutral
Formula: C22H19ClN4O2S
SMILES:   Clc1ccccc1CSc1nc2n(n1)C(C1C(N2)=CCCC1=O)c1ccccc1O
InChI:   InChI=1/C22H19ClN4O2S/c23-15-8-3-1-6-13(15)12-30-22-25-21-24-16-9-5-11-18(29)19(16)20(27(21)26-22)14-7-2-4-10-17(14)28/h1-4,6-10,19-20,28H,5,11-12H2,(H,24,25,26)/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.939 g/mol  logS: -6.52759  SlogP: 5.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715549  Sterimol/B1: 2.88654  Sterimol/B2: 5.22331  Sterimol/B3: 6.14073
  Sterimol/B4: 6.28909  Sterimol/L: 18.2108 
 
 Surface and Volume Properties
  Accessible surface: 681.495  Positive charged surface: 366.351  Negative charged surface: 315.144  Volume: 387.75
  Hydrophobic surface: 497.423  Hydrophilic surface: 184.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.