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PUBCHEM-ZINC01141362

 MMsINC code: MMs02777984
Type: Neutral
Formula: C21H24N4O4S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C21H24N4O4S2/c1-15(2)14-17-4-8-19(9-5-17)30(26,27)24-18-6-10-20(11-7-18)31(28,29)25-21-22-13-12-16(3)23-21/h4-13,15,24H,14H2,1-3H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.579 g/mol  logS: -6.54613  SlogP: 3.58509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622648  Sterimol/B1: 4.38513  Sterimol/B2: 4.47568  Sterimol/B3: 5.37705
  Sterimol/B4: 5.56791  Sterimol/L: 20.6865 
 
 Surface and Volume Properties
  Accessible surface: 714.935  Positive charged surface: 419.508  Negative charged surface: 295.427  Volume: 407.375
  Hydrophobic surface: 488.347  Hydrophilic surface: 226.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.