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ENAMINE-ZINC03541388

 MMsINC code: MMs01498619
Type: Neutral
Formula: C21H24ClN4O3S+
SMILES:   Clc1cc(NC(=O)C[NH+](CC=2NC(=O)c3c4CCCCc4sc3N=2)C)c(OC)cc1
InChI:   InChI=1/C21H23ClN4O3S/c1-26(11-18(27)23-14-9-12(22)7-8-15(14)29-2)10-17-24-20(28)19-13-5-3-4-6-16(13)30-21(19)25-17/h7-9H,3-6,10-11H2,1-2H3,(H,23,27)(H,24,25,28)/p+1

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Potential Energy
Epot(MMFF94)=64.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.967 g/mol  logS: -5.89987  SlogP: 2.21564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188801  Sterimol/B1: 1.969  Sterimol/B2: 3.59011  Sterimol/B3: 4.73364
  Sterimol/B4: 8.01942  Sterimol/L: 20.6078 
 
 Surface and Volume Properties
  Accessible surface: 732.838  Positive charged surface: 490.118  Negative charged surface: 242.721  Volume: 402.5
  Hydrophobic surface: 590.669  Hydrophilic surface: 142.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01498620
ENAMINE-ZINC03541388