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ENAMINE-ZINC03450522

 MMsINC code: MMs01450162
Type: Neutral
Formula: C19H19N3O8S2
SMILES:   s1c(C(OC)=O)c(COC(=O)C(NC2=NS(=O)(=O)c3c2cccc3)C)c(C(OC)=O)c
1N
InChI:   InChI=1/C19H19N3O8S2/c1-9(21-16-10-6-4-5-7-12(10)32(26,27)22-16)17(23)30-8-11-13(18(24)28-2)15(20)31-14(11)19(25)29-3/h4-7,9H,8,20H2,1-3H3,(H,21,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=81.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.506 g/mol  logS: -5.13278  SlogP: 1.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769128  Sterimol/B1: 3.34791  Sterimol/B2: 5.51142  Sterimol/B3: 5.80899
  Sterimol/B4: 7.97528  Sterimol/L: 18.4734 
 
 Surface and Volume Properties
  Accessible surface: 729.622  Positive charged surface: 419.208  Negative charged surface: 310.415  Volume: 392.625
  Hydrophobic surface: 463.713  Hydrophilic surface: 265.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.