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ENAMINE-ZINC03454997

 MMsINC code: MMs01453441
Type: Neutral
Formula: C19H18Cl2N4O3S
SMILES:   Clc1c(C)c(Cl)cnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCCO
InChI:   InChI=1/C19H18Cl2N4O3S/c1-11-13(20)9-22-17(16(11)21)24-15(27)10-29-19-23-14-6-3-2-5-12(14)18(28)25(19)7-4-8-26/h2-3,5-6,9,26H,4,7-8,10H2,1H3,(H,22,24,27)

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Potential Energy
Epot(MMFF94)=69.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.35 g/mol  logS: -5.81113  SlogP: 3.89442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173009  Sterimol/B1: 3.00621  Sterimol/B2: 3.15569  Sterimol/B3: 5.69094
  Sterimol/B4: 8.3791  Sterimol/L: 18.4104 
 
 Surface and Volume Properties
  Accessible surface: 697.015  Positive charged surface: 398.409  Negative charged surface: 298.605  Volume: 382.75
  Hydrophobic surface: 529.098  Hydrophilic surface: 167.917
 
 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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Ions/Tautomers related molecules: no related molecules available.