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ENAMINE-ZINC03380637

 MMsINC code: MMs01406670
Type: Neutral
Formula: C20H20N4O6S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC(=O)NCc2ccccc2)=O)C)c2c1cccc2
InChI:   InChI=1/C20H20N4O6S/c1-13(22-18-15-9-5-6-10-16(15)31(28,29)24-18)19(26)30-12-17(25)23-20(27)21-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,22,24)(H2,21,23,25,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.468 g/mol  logS: -4.93161  SlogP: 0.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242382  Sterimol/B1: 2.37673  Sterimol/B2: 2.73086  Sterimol/B3: 5.81213
  Sterimol/B4: 6.70469  Sterimol/L: 23.8875 
 
 Surface and Volume Properties
  Accessible surface: 736.815  Positive charged surface: 397.453  Negative charged surface: 339.363  Volume: 383.5
  Hydrophobic surface: 474.63  Hydrophilic surface: 262.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.