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CHEMDIV-ZINC04971984

 MMsINC code: MMs00976711
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H25N3O3S/c1-3-14(2)21-19(23)16-9-12-22(13-10-16)26(24,25)17-8-4-6-15-7-5-11-20-18(15)17/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.2246  SlogP: 2.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181177  Sterimol/B1: 4.34447  Sterimol/B2: 4.65167  Sterimol/B3: 5.43751
  Sterimol/B4: 5.4767  Sterimol/L: 14.9424 
 
 Surface and Volume Properties
  Accessible surface: 605.948  Positive charged surface: 394.893  Negative charged surface: 206.761  Volume: 354.375
  Hydrophobic surface: 478.244  Hydrophilic surface: 127.704
 
 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.