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ENAMINE-ZINC00948454

 MMsINC code: MMs01236502
Type: Neutral
Formula: C18H18N2O4S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C18H18N2O4S2/c1-2-24-18(21)15-11-7-3-5-9-13(11)25-17(15)19-16-12-8-4-6-10-14(12)26(22,23)20-16/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -5.61385  SlogP: 3.36454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432651  Sterimol/B1: 2.52796  Sterimol/B2: 2.63323  Sterimol/B3: 4.70102
  Sterimol/B4: 10.4002  Sterimol/L: 16.2915 
 
 Surface and Volume Properties
  Accessible surface: 623.539  Positive charged surface: 356.157  Negative charged surface: 267.382  Volume: 335
  Hydrophobic surface: 471.337  Hydrophilic surface: 152.202
 
 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.