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CHEMDIV-ZINC06901497

 MMsINC code: MMs01059327
Type: Neutral
Formula: C21H29N3O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C21H29N3O4S/c25-21(22-15-18-6-5-13-28-18)16-23-12-9-17-14-19(7-8-20(17)23)29(26,27)24-10-3-1-2-4-11-24/h7-9,12,14,18H,1-6,10-11,13,15-16H2,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -3.30586  SlogP: 2.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030027  Sterimol/B1: 3.55738  Sterimol/B2: 3.82344  Sterimol/B3: 3.95886
  Sterimol/B4: 6.39952  Sterimol/L: 21.6272 
 
 Surface and Volume Properties
  Accessible surface: 696.315  Positive charged surface: 483.749  Negative charged surface: 207.037  Volume: 394.25
  Hydrophobic surface: 586.369  Hydrophilic surface: 109.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.