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ENAMINE-ZINC06333105

 MMsINC code: MMs01661890
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2c3c(ccc2)c(O)ccc3)c(cc1)C
InChI:   InChI=1/C20H21N3O3S2/c1-13-10-11-14(28(25,26)23(2)3)12-18(13)22-20(27)21-17-8-4-7-16-15(17)6-5-9-19(16)24/h4-12,24H,1-3H3,(H2,21,22,27)

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Potential Energy
Epot(MMFF94)=152.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.05865  SlogP: 3.91302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813024  Sterimol/B1: 2.28427  Sterimol/B2: 3.10578  Sterimol/B3: 5.39491
  Sterimol/B4: 9.45697  Sterimol/L: 16.5357 
 
 Surface and Volume Properties
  Accessible surface: 649.451  Positive charged surface: 387.148  Negative charged surface: 249.838  Volume: 372.625
  Hydrophobic surface: 493.238  Hydrophilic surface: 156.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.