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CHEMDIV-ZINC05028679

 MMsINC code: MMs00980134
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)NC3CCC(CC3)C)ccc2nc1C
InChI:   InChI=1/C20H29N3O3S2/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/h9-13,15,19,23H,5-8H2,1-4H3,(H,22,24)/t13-,15+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -4.78994  SlogP: 3.60252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125497  Sterimol/B1: 2.42705  Sterimol/B2: 4.19087  Sterimol/B3: 5.08882
  Sterimol/B4: 8.89747  Sterimol/L: 16.8542 
 
 Surface and Volume Properties
  Accessible surface: 666.542  Positive charged surface: 399.235  Negative charged surface: 267.308  Volume: 393.25
  Hydrophobic surface: 502.954  Hydrophilic surface: 163.588
 
 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.