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IBS-ZINC02235832

 MMsINC code: MMs01811668
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SCC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C20H21N3O2S2/c1-4-17(24)21-14-8-9-15-16(10-14)27-20(22-15)26-11-18(25)23-19-12(2)6-5-7-13(19)3/h5-10H,4,11H2,1-3H3,(H,21,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=96.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.42172  SlogP: 4.99244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251062  Sterimol/B1: 2.28973  Sterimol/B2: 4.02711  Sterimol/B3: 4.77431
  Sterimol/B4: 4.99926  Sterimol/L: 22.8486 
 
 Surface and Volume Properties
  Accessible surface: 688.33  Positive charged surface: 400.466  Negative charged surface: 287.864  Volume: 370.75
  Hydrophobic surface: 535.982  Hydrophilic surface: 152.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.