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CHEMDIV-ZINC06752167

 MMsINC code: MMs01015308
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)NCCc3cc(ccc3)C)C)ccc2nc1C
InChI:   InChI=1/C20H23N3O3S2/c1-14-5-4-6-16(11-14)9-10-21-20(24)13-23(3)28(25,26)17-7-8-18-19(12-17)27-15(2)22-18/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.4517  SlogP: 2.89251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107566  Sterimol/B1: 2.18914  Sterimol/B2: 5.34357  Sterimol/B3: 5.75553
  Sterimol/B4: 8.23652  Sterimol/L: 16.2383 
 
 Surface and Volume Properties
  Accessible surface: 690.84  Positive charged surface: 417.384  Negative charged surface: 273.457  Volume: 384
  Hydrophobic surface: 575.124  Hydrophilic surface: 115.716
 
 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.