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ASINEX-ZINC04967579

 MMsINC code: MMs00416429
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1cccc1C(NC(=O)C1CCN(CC1)c1sc2c(n1)cccc2)C
InChI:   InChI=1/C19H21N3OS2/c1-13(16-7-4-12-24-16)20-18(23)14-8-10-22(11-9-14)19-21-15-5-2-3-6-17(15)25-19/h2-7,12-14H,8-11H2,1H3,(H,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -4.98235  SlogP: 4.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269756  Sterimol/B1: 2.83439  Sterimol/B2: 2.9282  Sterimol/B3: 3.87386
  Sterimol/B4: 6.9811  Sterimol/L: 19.5091 
 
 Surface and Volume Properties
  Accessible surface: 630.441  Positive charged surface: 369.603  Negative charged surface: 260.839  Volume: 347.625
  Hydrophobic surface: 544.807  Hydrophilic surface: 85.634
 
 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.