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ANALYTICONDISCOVERY-ZINC03841185

 MMsINC code: MMs00027997
Type: Neutral
Formula: C18H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC2CC3N(CC2)C(=O)C(NC3=O)CC(C)C)cc1
InChI:   InChI=1/C18H24ClN3O4S/c1-11(2)9-15-18(24)22-8-7-13(10-16(22)17(23)20-15)21-27(25,26)14-5-3-12(19)4-6-14/h3-6,11,13,15-16,21H,7-10H2,1-2H3,(H,20,23)/t13-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.926 g/mol  logS: -4.45694  SlogP: 1.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117505  Sterimol/B1: 3.7337  Sterimol/B2: 4.65908  Sterimol/B3: 5.29469
  Sterimol/B4: 5.78113  Sterimol/L: 15.5148 
 
 Surface and Volume Properties
  Accessible surface: 626.158  Positive charged surface: 336.467  Negative charged surface: 289.691  Volume: 355.875
  Hydrophobic surface: 420.339  Hydrophilic surface: 205.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.