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CHEMDIV-ZINC06800371

 MMsINC code: MMs01028887
Type: Neutral
Formula: C12H15N3O5S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCOC)c1occc1
InChI:   InChI=1/C12H15N3O5S/c1-15-10(12(16)13-5-7-19-2)8-9(14-21(15,17)18)11-4-3-6-20-11/h3-4,6,8H,5,7H2,1-2H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -2.56751  SlogP: -0.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606236  Sterimol/B1: 2.16083  Sterimol/B2: 2.38347  Sterimol/B3: 4.72493
  Sterimol/B4: 9.91967  Sterimol/L: 13.5651 
 
 Surface and Volume Properties
  Accessible surface: 539.622  Positive charged surface: 344.877  Negative charged surface: 194.744  Volume: 265.5
  Hydrophobic surface: 399.891  Hydrophilic surface: 139.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.