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ASINEX-ZINC04944566

 MMsINC code: MMs00409399
Type: Neutral
Formula: C18H21N3O3S
SMILES:   S(CCC)C1=NC(=O)C2=C(NC(=O)CC2c2cc(OC)ccc2)N1C
InChI:   InChI=1/C18H21N3O3S/c1-4-8-25-18-20-17(23)15-13(10-14(22)19-16(15)21(18)2)11-6-5-7-12(9-11)24-3/h5-7,9,13H,4,8,10H2,1-3H3,(H,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=45.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.45942  SlogP: 2.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990323  Sterimol/B1: 3.05531  Sterimol/B2: 3.93598  Sterimol/B3: 4.23022
  Sterimol/B4: 8.22826  Sterimol/L: 16.9921 
 
 Surface and Volume Properties
  Accessible surface: 604.22  Positive charged surface: 417.418  Negative charged surface: 186.802  Volume: 331.625
  Hydrophobic surface: 435.62  Hydrophilic surface: 168.6
 
 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.