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PUBCHEM-ZINC05877148

 MMsINC code: MMs03425823
Type: Neutral
Formula: C16H20N4O4S2
SMILES:   s1cc(nc1NC(=O)CSC=1NC(=O)C(CC)=C(N=1)C)CC(OCC)=O
InChI:   InChI=1/C16H20N4O4S2/c1-4-11-9(3)17-15(20-14(11)23)26-8-12(21)19-16-18-10(7-25-16)6-13(22)24-5-2/h7H,4-6,8H2,1-3H3,(H,17,20,23)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=30.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.492 g/mol  logS: -4.9439  SlogP: 2.09017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0179668  Sterimol/B1: 2.25438  Sterimol/B2: 3.34861  Sterimol/B3: 4.50852
  Sterimol/B4: 7.11151  Sterimol/L: 21.3272 
 
 Surface and Volume Properties
  Accessible surface: 679.957  Positive charged surface: 431.41  Negative charged surface: 248.547  Volume: 347.25
  Hydrophobic surface: 417.107  Hydrophilic surface: 262.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.