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CHEMDIV-ZINC03017685

 MMsINC code: MMs00902458
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCCC)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2S/c1-3-4-9-20-16(23)10-22-12-21-18-17(19(22)24)15(11-25-18)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -6.06382  SlogP: 3.75542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610438  Sterimol/B1: 3.47601  Sterimol/B2: 3.91721  Sterimol/B3: 4.11497
  Sterimol/B4: 8.09962  Sterimol/L: 17.0365 
 
 Surface and Volume Properties
  Accessible surface: 639.135  Positive charged surface: 400.108  Negative charged surface: 239.027  Volume: 342
  Hydrophobic surface: 515.144  Hydrophilic surface: 123.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.