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ENAMINE-ZINC03541388

 MMsINC code: MMs01498620
Type: Tautomer
Formula: C21H23ClN4O3S
SMILES:   Clc1cc(NC(=O)CN(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)

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Potential Energy
Epot(MMFF94)=123.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.959 g/mol  logS: -5.92426  SlogP: 3.63274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217265  Sterimol/B1: 2.19099  Sterimol/B2: 4.12248  Sterimol/B3: 4.54542
  Sterimol/B4: 7.11329  Sterimol/L: 20.7507 
 
 Surface and Volume Properties
  Accessible surface: 716.304  Positive charged surface: 478.203  Negative charged surface: 238.101  Volume: 394.875
  Hydrophobic surface: 601.146  Hydrophilic surface: 115.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01498619
ENAMINE-ZINC03541388