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ENAMINE-ZINC03380937

 MMsINC code: MMs01406862
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NCc2ccccc2)=O)C)c2c1cccc2
InChI:   InChI=1/C19H19N3O5S/c1-13(21-18-15-9-5-6-10-16(15)28(25,26)22-18)19(24)27-12-17(23)20-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.70308  SlogP: 1.2396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335289  Sterimol/B1: 2.3871  Sterimol/B2: 2.62498  Sterimol/B3: 5.76517
  Sterimol/B4: 6.81002  Sterimol/L: 21.5491 
 
 Surface and Volume Properties
  Accessible surface: 686.669  Positive charged surface: 369.693  Negative charged surface: 316.976  Volume: 353.25
  Hydrophobic surface: 476.294  Hydrophilic surface: 210.375
 
 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.