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ENAMINE-ZINC03424045

 MMsINC code: MMs01433498
Type: Neutral
Formula: C16H20N4O6S
SMILES:   S1(=O)(=O)N=C(NC(C(OC(C(=O)NC(=O)NCC)C)=O)C)c2c1cccc2
InChI:   InChI=1/C16H20N4O6S/c1-4-17-16(23)19-14(21)10(3)26-15(22)9(2)18-13-11-7-5-6-8-12(11)27(24,25)20-13/h5-10H,4H2,1-3H3,(H,18,20)(H2,17,19,21,23)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.424 g/mol  logS: -3.81813  SlogP: -0.109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363024  Sterimol/B1: 3.04918  Sterimol/B2: 4.0898  Sterimol/B3: 4.75914
  Sterimol/B4: 5.34424  Sterimol/L: 21.5955 
 
 Surface and Volume Properties
  Accessible surface: 661.808  Positive charged surface: 377.01  Negative charged surface: 284.797  Volume: 340.125
  Hydrophobic surface: 374.904  Hydrophilic surface: 286.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.