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CHEMDIV-ZINC06901538

 MMsINC code: MMs01059350
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)C(C(=O)NCc2occc2)C)cc1
InChI:   InChI=1/C21H25N3O4S/c1-16(21(25)22-15-18-6-5-13-28-18)24-12-9-17-14-19(7-8-20(17)24)29(26,27)23-10-3-2-4-11-23/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.25575  SlogP: 3.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584335  Sterimol/B1: 2.78399  Sterimol/B2: 3.18677  Sterimol/B3: 4.97057
  Sterimol/B4: 7.51148  Sterimol/L: 20.4481 
 
 Surface and Volume Properties
  Accessible surface: 692.998  Positive charged surface: 412.495  Negative charged surface: 274.898  Volume: 385.125
  Hydrophobic surface: 559.508  Hydrophilic surface: 133.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.