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CHEMDIV-ZINC02925270

 MMsINC code: MMs00892225
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2c(N=C(SCC(=O)NCCC(C)C)N(C2=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H23N3O3S2/c1-13(2)8-10-21-17(24)12-28-20-22-16-9-11-27-18(16)19(25)23(20)14-4-6-15(26-3)7-5-14/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=87.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -6.5462  SlogP: 4.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390914  Sterimol/B1: 2.80536  Sterimol/B2: 4.60233  Sterimol/B3: 6.97779
  Sterimol/B4: 8.68039  Sterimol/L: 18.0717 
 
 Surface and Volume Properties
  Accessible surface: 713.365  Positive charged surface: 447.391  Negative charged surface: 265.973  Volume: 383.625
  Hydrophobic surface: 554.167  Hydrophilic surface: 159.198
 
 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.