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IBS-ZINC02244989

 MMsINC code: MMs01814017
Type: Neutral
Formula: C22H21ClN4O2S
SMILES:   Clc1cc(S(=O)(=O)C(C#N)c2nc3c(nc2N2CCC(CC2)C)cccc3)ccc1
InChI:   InChI=1/C22H21ClN4O2S/c1-15-9-11-27(12-10-15)22-21(25-18-7-2-3-8-19(18)26-22)20(14-24)30(28,29)17-6-4-5-16(23)13-17/h2-8,13,15,20H,9-12H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=115.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.955 g/mol  logS: -5.36529  SlogP: 4.65358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117262  Sterimol/B1: 2.03092  Sterimol/B2: 4.0604  Sterimol/B3: 4.63192
  Sterimol/B4: 12.3749  Sterimol/L: 16.0586 
 
 Surface and Volume Properties
  Accessible surface: 681.684  Positive charged surface: 358.096  Negative charged surface: 323.588  Volume: 395.5
  Hydrophobic surface: 531.965  Hydrophilic surface: 149.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.