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CHEMDIV-ZINC05028640

 MMsINC code: MMs00980115
Type: Neutral
Formula: C19H27N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)NC3CCCCC3)ccc2nc1C
InChI:   InChI=1/C19H27N3O3S2/c1-12(2)18(19(23)21-14-7-5-4-6-8-14)22-27(24,25)15-9-10-16-17(11-15)26-13(3)20-16/h9-12,14,18,22H,4-8H2,1-3H3,(H,21,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.575 g/mol  logS: -4.27472  SlogP: 3.35652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152631  Sterimol/B1: 2.98861  Sterimol/B2: 3.44389  Sterimol/B3: 5.23406
  Sterimol/B4: 9.42505  Sterimol/L: 14.7149 
 
 Surface and Volume Properties
  Accessible surface: 637.082  Positive charged surface: 392.658  Negative charged surface: 244.423  Volume: 377.25
  Hydrophobic surface: 497.319  Hydrophilic surface: 139.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.