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CHEMDIV-ZINC06833105

 MMsINC code: MMs01045069
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1C(NS(=O)(=O)c1cc2N(CCOc2cc1)C(=O)C)CC
InChI:   InChI=1/C17H20N2O4S2/c1-3-14(17-5-4-10-24-17)18-25(21,22)13-6-7-16-15(11-13)19(12(2)20)8-9-23-16/h4-7,10-11,14,18H,3,8-9H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=56.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.62909  SlogP: 3.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147331  Sterimol/B1: 2.51718  Sterimol/B2: 3.25347  Sterimol/B3: 6.59054
  Sterimol/B4: 7.56115  Sterimol/L: 15.3496 
 
 Surface and Volume Properties
  Accessible surface: 580.1  Positive charged surface: 333.653  Negative charged surface: 246.447  Volume: 335.625
  Hydrophobic surface: 458.393  Hydrophilic surface: 121.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.