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CHEMDIV-ZINC06901344

 MMsINC code: MMs01059242
Type: Neutral
Formula: C18H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NC(CC)C)cc1
InChI:   InChI=1/C18H25N3O3S/c1-3-14(2)19-18(22)13-20-11-8-15-12-16(6-7-17(15)20)25(23,24)21-9-4-5-10-21/h6-8,11-12,14H,3-5,9-10,13H2,1-2H3,(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.482 g/mol  logS: -3.06349  SlogP: 2.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547891  Sterimol/B1: 3.32168  Sterimol/B2: 4.67004  Sterimol/B3: 4.97466
  Sterimol/B4: 5.00509  Sterimol/L: 18.9341 
 
 Surface and Volume Properties
  Accessible surface: 634.174  Positive charged surface: 414.125  Negative charged surface: 214.754  Volume: 347.375
  Hydrophobic surface: 487.531  Hydrophilic surface: 146.643
 
 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.