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IFLAB-ZINC04496210

 MMsINC code: MMs02054240
Type: Neutral
Formula: C20H23NO5S2
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)CCS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO5S2/c1-13-7-9-14(10-8-13)28(24,25)12-11-17(22)21-19-18(20(23)26-2)15-5-3-4-6-16(15)27-19/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=72.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -5.31339  SlogP: 3.52436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031386  Sterimol/B1: 3.49562  Sterimol/B2: 3.51479  Sterimol/B3: 3.88693
  Sterimol/B4: 7.81006  Sterimol/L: 20.3946 
 
 Surface and Volume Properties
  Accessible surface: 695.467  Positive charged surface: 436.49  Negative charged surface: 258.978  Volume: 375.625
  Hydrophobic surface: 571.565  Hydrophilic surface: 123.902
 
 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.