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NIH-ZINC04196517

MMsINC code: MMs02533430

Type: Neutral
Formula: C23H25N5O4S
SMILES:   S(=O)(=O)(NCCOc1ccccc1)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C23H25N5O4S/c29-22(27-13-15-28(16-14-27)23-24-10-5-11-25-23)19-6-4-9-21(18-19)33(30,31)26-12-17-32-20-7-2-1-3-8-20/h1-11,18,26H,12-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.55 g/mol  logS: -4.48291  SlogP: 1.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120246  Sterimol/B1: 4.15267  Sterimol/B2: 4.17824  Sterimol/B3: 4.3164
  Sterimol/B4: 9.8958  Sterimol/L: 16.0262 
 
 Surface and Volume Properties
  Accessible surface: 760.216  Positive charged surface: 499.314  Negative charged surface: 260.902  Volume: 426.5
  Hydrophobic surface: 611.869  Hydrophilic surface: 148.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0

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Ions/Tautomers related molecules: no related molecules available.