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CHEMDIV-ZINC06806389

 MMsINC code: MMs01033725
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c(C(=O)NCC(C)c2ccccc2)c(nc1-n1cccc1)C
InChI:   InChI=1/C18H19N3OS/c1-13(15-8-4-3-5-9-15)12-19-17(22)16-14(2)20-18(23-16)21-10-6-7-11-21/h3-11,13H,12H2,1-2H3,(H,19,22)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.66092  SlogP: 3.77572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349948  Sterimol/B1: 1.98109  Sterimol/B2: 3.46087  Sterimol/B3: 3.77454
  Sterimol/B4: 8.14966  Sterimol/L: 19.467 
 
 Surface and Volume Properties
  Accessible surface: 598.218  Positive charged surface: 334.424  Negative charged surface: 263.794  Volume: 317
  Hydrophobic surface: 488.673  Hydrophilic surface: 109.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.