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CHEMDIV-ZINC05035666

 MMsINC code: MMs00981732
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H27N3O3S/c25-21(23-18-10-2-1-3-11-18)17-9-6-14-24(15-17)28(26,27)19-12-4-7-16-8-5-13-22-20(16)19/h4-5,7-8,12-13,17-18H,1-3,6,9-11,14-15H2,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.83955  SlogP: 3.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790495  Sterimol/B1: 2.55028  Sterimol/B2: 4.21318  Sterimol/B3: 4.71987
  Sterimol/B4: 8.0651  Sterimol/L: 18.1987 
 
 Surface and Volume Properties
  Accessible surface: 653.138  Positive charged surface: 441.881  Negative charged surface: 205.722  Volume: 375.875
  Hydrophobic surface: 561.536  Hydrophilic surface: 91.602
 
 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.