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KEYORGANICS-ZINC01394586

 MMsINC code: MMs02102199
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(=O)(=O)(NNC(=O)C1Oc2c(C1)c1c(cc2)cccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H18N2O4S/c1-13-6-9-15(10-7-13)27(24,25)22-21-20(23)19-12-17-16-5-3-2-4-14(16)8-11-18(17)26-19/h2-11,19,22H,12H2,1H3,(H,21,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=120.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -6.17038  SlogP: 2.46139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807113  Sterimol/B1: 2.88911  Sterimol/B2: 3.22725  Sterimol/B3: 5.41114
  Sterimol/B4: 7.31525  Sterimol/L: 17.5022 
 
 Surface and Volume Properties
  Accessible surface: 633.645  Positive charged surface: 325.051  Negative charged surface: 297.974  Volume: 342.625
  Hydrophobic surface: 494.155  Hydrophilic surface: 139.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.