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ENAMINE-ZINC06647955

 MMsINC code: MMs01689715
Type: Neutral
Formula: C16H21N3O5S2
SMILES:   s1cc(nc1SCC=1NC(=O)NC(C)C=1C(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C16H21N3O5S2/c1-4-23-12(20)6-10-7-25-16(18-10)26-8-11-13(14(21)24-5-2)9(3)17-15(22)19-11/h7,9H,4-6,8H2,1-3H3,(H2,17,19,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.492 g/mol  logS: -4.60716  SlogP: 1.85927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878736  Sterimol/B1: 2.35365  Sterimol/B2: 4.78859  Sterimol/B3: 5.85559
  Sterimol/B4: 5.99004  Sterimol/L: 17.8483 
 
 Surface and Volume Properties
  Accessible surface: 664.751  Positive charged surface: 412.908  Negative charged surface: 251.843  Volume: 350.5
  Hydrophobic surface: 394.658  Hydrophilic surface: 270.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.