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CHEMDIV-ZINC05067709

 MMsINC code: MMs00986669
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCC1C)C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H25N3O3S/c1-14-7-3-4-10-16(14)21-18(23)13-22(2)26(24,25)17-11-5-8-15-9-6-12-20-19(15)17/h5-6,8-9,11-12,14,16H,3-4,7,10,13H2,1-2H3,(H,21,23)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.73246  SlogP: 2.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874209  Sterimol/B1: 1.98326  Sterimol/B2: 4.98897  Sterimol/B3: 5.56276
  Sterimol/B4: 6.57624  Sterimol/L: 17.3765 
 
 Surface and Volume Properties
  Accessible surface: 620.698  Positive charged surface: 423.095  Negative charged surface: 192.309  Volume: 353
  Hydrophobic surface: 518.994  Hydrophilic surface: 101.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.