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ANALYTICONDISCOVERY-ZINC08296980

 MMsINC code: MMs00039662
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)COC)C3)C2=O)cc1
InChI:   InChI=1/C19H19N3O4S/c1-26-9-17(23)20-13-7-16-18(24)21-15-3-2-11(12-4-5-27-10-12)6-14(15)19(25)22(16)8-13/h2-6,10,13,16H,7-9H2,1H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=120.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.5219  SlogP: 1.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228073  Sterimol/B1: 3.3871  Sterimol/B2: 3.40107  Sterimol/B3: 4.05603
  Sterimol/B4: 6.88941  Sterimol/L: 20.5204 
 
 Surface and Volume Properties
  Accessible surface: 627.393  Positive charged surface: 376.027  Negative charged surface: 251.366  Volume: 342.125
  Hydrophobic surface: 476.665  Hydrophilic surface: 150.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.