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CHEMDIV-ZINC00213114

 MMsINC code: MMs00841106
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cccc1C(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1
InChI:   InChI=1/C19H21N3OS/c1-4-22(5-2)18-11-13(3)15-12-14(8-9-16(15)21-18)20-19(23)17-7-6-10-24-17/h6-12H,4-5H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.11709  SlogP: 4.70322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257226  Sterimol/B1: 2.24067  Sterimol/B2: 2.63415  Sterimol/B3: 3.85162
  Sterimol/B4: 6.69895  Sterimol/L: 17.858 
 
 Surface and Volume Properties
  Accessible surface: 607.559  Positive charged surface: 356.987  Negative charged surface: 245.677  Volume: 333.25
  Hydrophobic surface: 493.111  Hydrophilic surface: 114.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.