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NANOSIN-ZINC01508284

 MMsINC code: MMs02195755
Type: Neutral
Formula: C28H25N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)c2ccccc2)cc1)c1cc(ccc1C)C(=O)Nc1ccccc
1C
InChI:   InChI=1/C28H25N3O4S/c1-19-8-6-7-11-25(19)30-28(33)22-13-12-20(2)26(18-22)36(34,35)31-24-16-14-23(15-17-24)29-27(32)21-9-4-3-5-10-21/h3-18,31H,1-2H3,(H,29,32)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.591 g/mol  logS: -7.30764  SlogP: 5.60884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132417  Sterimol/B1: 2.00555  Sterimol/B2: 4.26459  Sterimol/B3: 6.86733
  Sterimol/B4: 10.4042  Sterimol/L: 16.3106 
 
 Surface and Volume Properties
  Accessible surface: 783.971  Positive charged surface: 417.121  Negative charged surface: 366.85  Volume: 461.125
  Hydrophobic surface: 645.298  Hydrophilic surface: 138.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.