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CHEMDIV-ZINC06738188

 MMsINC code: MMs01006471
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)Nc3ccc(cc3)C)ccc2nc1C
InChI:   InChI=1/C20H23N3O3S2/c1-12(2)19(20(24)22-15-7-5-13(3)6-8-15)23-28(25,26)16-9-10-17-18(11-16)27-14(4)21-17/h5-12,19,23H,1-4H3,(H,22,24)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=74.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.10136  SlogP: 3.85474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107684  Sterimol/B1: 4.26974  Sterimol/B2: 4.31126  Sterimol/B3: 4.7115
  Sterimol/B4: 7.39318  Sterimol/L: 18.1619 
 
 Surface and Volume Properties
  Accessible surface: 666.307  Positive charged surface: 364.017  Negative charged surface: 302.291  Volume: 377.875
  Hydrophobic surface: 522.784  Hydrophilic surface: 143.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.