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ENAMINE-ZINC07238855

 MMsINC code: MMs01724493
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(NC(=O)C3N(S(=O)(=O)CC)Cc4c(C3)cccc4)ccc2nc1C
InChI:   InChI=1/C20H21N3O3S2/c1-3-28(25,26)23-12-15-7-5-4-6-14(15)10-18(23)20(24)22-16-8-9-17-19(11-16)27-13(2)21-17/h4-9,11,18H,3,10,12H2,1-2H3,(H,22,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.42739  SlogP: 3.58619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794621  Sterimol/B1: 2.2989  Sterimol/B2: 2.99541  Sterimol/B3: 5.02225
  Sterimol/B4: 7.80036  Sterimol/L: 19.5294 
 
 Surface and Volume Properties
  Accessible surface: 649.402  Positive charged surface: 375.981  Negative charged surface: 273.421  Volume: 369.25
  Hydrophobic surface: 539.003  Hydrophilic surface: 110.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.