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NIH-ZINC04110930

 MMsINC code: MMs02532247
Type: Neutral
Formula: C21H29N3O6S
SMILES:   S(=O)(=O)(CCC(=O)NC1CCN(CC1)C(OCC)=O)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H29N3O6S/c1-3-30-21(27)23-10-7-17(8-11-23)22-20(26)9-13-31(28,29)18-4-5-19-16(14-18)6-12-24(19)15(2)25/h4-5,14,17H,3,6-13H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.544 g/mol  logS: -2.89038  SlogP: 1.49647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369635  Sterimol/B1: 2.16356  Sterimol/B2: 4.32811  Sterimol/B3: 4.48455
  Sterimol/B4: 7.74691  Sterimol/L: 23.6494 
 
 Surface and Volume Properties
  Accessible surface: 762.309  Positive charged surface: 525.545  Negative charged surface: 236.764  Volume: 409.625
  Hydrophobic surface: 569.868  Hydrophilic surface: 192.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.