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PUBCHEM-ZINC00671074

 MMsINC code: MMs02724478
Type: Neutral
Formula: C18H21NO4S2
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C18H21NO4S2/c1-11-4-7-13(8-5-11)25(21,22)19-17-16(18(20)23-3)14-9-6-12(2)10-15(14)24-17/h4-5,7-8,12,19H,6,9-10H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.501 g/mol  logS: -5.47141  SlogP: 3.76866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109082  Sterimol/B1: 2.46093  Sterimol/B2: 3.52099  Sterimol/B3: 6.15457
  Sterimol/B4: 8.94277  Sterimol/L: 14.4967 
 
 Surface and Volume Properties
  Accessible surface: 614.788  Positive charged surface: 384.429  Negative charged surface: 230.36  Volume: 335.875
  Hydrophobic surface: 485.711  Hydrophilic surface: 129.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.