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CHEMDIV-ZINC06833304

MMsINC code: MMs01045079

Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1ccc(C)c1CCNS(=O)(=O)c1cc2N(CCOc2cc1)C(=O)C
InChI:   InChI=1/C17H20N2O4S2/c1-12-6-10-24-17(12)5-7-18-25(21,22)14-3-4-16-15(11-14)19(13(2)20)8-9-23-16/h3-4,6,10-11,18H,5,7-9H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.32205  SlogP: 2.32279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126621  Sterimol/B1: 3.0915  Sterimol/B2: 4.59821  Sterimol/B3: 5.91958
  Sterimol/B4: 6.62487  Sterimol/L: 14.6691 
 
 Surface and Volume Properties
  Accessible surface: 615.89  Positive charged surface: 350.763  Negative charged surface: 265.127  Volume: 337.75
  Hydrophobic surface: 493.443  Hydrophilic surface: 122.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.