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PUBCHEM-ZINC01110151

 MMsINC code: MMs02771903
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H27N3O3S/c1-15-12-16(2)20(17(3)13-15)28(26,27)24-10-6-19(7-11-24)21(25)23-14-18-4-8-22-9-5-18/h4-5,8-9,12-13,19H,6-7,10-11,14H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.08449  SlogP: 2.99036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136263  Sterimol/B1: 2.25554  Sterimol/B2: 2.70151  Sterimol/B3: 6.16747
  Sterimol/B4: 8.57734  Sterimol/L: 16.9694 
 
 Surface and Volume Properties
  Accessible surface: 654.784  Positive charged surface: 448.355  Negative charged surface: 206.429  Volume: 379.5
  Hydrophobic surface: 551.427  Hydrophilic surface: 103.357
 
 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.