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IFLAB-ZINC04328813

 MMsINC code: MMs02042177
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21N3O5S/c23-18(20-13-15-7-3-1-4-8-15)19(24)21-14-17-22(11-12-27-17)28(25,26)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,23)(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -3.58369  SlogP: 0.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556746  Sterimol/B1: 3.14521  Sterimol/B2: 3.82418  Sterimol/B3: 4.07521
  Sterimol/B4: 6.76002  Sterimol/L: 20.6801 
 
 Surface and Volume Properties
  Accessible surface: 668.744  Positive charged surface: 389.585  Negative charged surface: 279.159  Volume: 362.5
  Hydrophobic surface: 514.89  Hydrophilic surface: 153.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.