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PUBCHEM-ZINC00712706

 MMsINC code: MMs02732305
Type: Neutral
Formula: C22H25N3O2S2
SMILES:   s1cc(nc1Nc1cc(C)c(cc1)C)-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C22H25N3O2S2/c1-16-6-9-19(14-17(16)2)23-22-24-21(15-28-22)18-7-10-20(11-8-18)29(26,27)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -6.4873  SlogP: 5.34514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358039  Sterimol/B1: 3.07124  Sterimol/B2: 3.15808  Sterimol/B3: 4.71403
  Sterimol/B4: 5.27488  Sterimol/L: 21.7498 
 
 Surface and Volume Properties
  Accessible surface: 701.876  Positive charged surface: 421.873  Negative charged surface: 280.003  Volume: 397
  Hydrophobic surface: 608.475  Hydrophilic surface: 93.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.