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CHEMDIV-ZINC05066872

 MMsINC code: MMs00986377
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CCCCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H27N3O3S/c25-21(23-17-10-3-1-2-4-11-17)18-12-7-15-24(18)28(26,27)19-13-5-8-16-9-6-14-22-20(16)19/h5-6,8-9,13-14,17-18H,1-4,7,10-12,15H2,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.59829  SlogP: 3.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125975  Sterimol/B1: 2.90173  Sterimol/B2: 3.62014  Sterimol/B3: 4.63273
  Sterimol/B4: 8.87821  Sterimol/L: 15.0962 
 
 Surface and Volume Properties
  Accessible surface: 609.512  Positive charged surface: 419.102  Negative charged surface: 185.156  Volume: 373.75
  Hydrophobic surface: 536.335  Hydrophilic surface: 73.177
 
 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.