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NIH-ZINC02871913

 MMsINC code: MMs02524618
Type: Neutral
Formula: C21H27N3O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(N(S(=O)(=O)C)c2ccc(cc2)C)C)
cc1
InChI:   InChI=1/C21H27N3O6S2/c1-16-4-8-19(9-5-16)24(31(3,26)27)17(2)21(25)22-18-6-10-20(11-7-18)32(28,29)23-12-14-30-15-13-23/h4-11,17H,12-15H2,1-3H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.594 g/mol  logS: -4.30104  SlogP: 1.80912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833834  Sterimol/B1: 1.969  Sterimol/B2: 4.31073  Sterimol/B3: 4.39313
  Sterimol/B4: 9.54292  Sterimol/L: 18.1711 
 
 Surface and Volume Properties
  Accessible surface: 725.49  Positive charged surface: 438.443  Negative charged surface: 287.047  Volume: 422.25
  Hydrophobic surface: 564.129  Hydrophilic surface: 161.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.