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CHEMDIV-ZINC06817769

 MMsINC code: MMs01041303
Type: Neutral
Formula: C15H18N4O4S2
SMILES:   s1c(nnc1S(=O)(=O)N1CCCCC1)NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C15H18N4O4S2/c1-23-12-7-5-6-11(10-12)13(20)16-14-17-18-15(24-14)25(21,22)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9H2,1H3,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.465 g/mol  logS: -4.61291  SlogP: 1.9736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287207  Sterimol/B1: 2.446  Sterimol/B2: 3.74563  Sterimol/B3: 4.10163
  Sterimol/B4: 6.29946  Sterimol/L: 19.769 
 
 Surface and Volume Properties
  Accessible surface: 612.085  Positive charged surface: 368.455  Negative charged surface: 243.63  Volume: 322.125
  Hydrophobic surface: 459.918  Hydrophilic surface: 152.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.