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NCID-ZINC01568679

 MMsINC code: MMs02229457
Type: Neutral
Formula: C18H24N2O4S2
SMILES:   S(OCCCCOS(=O)(=NC)c1ccccc1)(=O)(=NC)c1ccccc1
InChI:   InChI=1/C18H24N2O4S2/c1-19-25(21,17-11-5-3-6-12-17)23-15-9-10-16-24-26(22,20-2)18-13-7-4-8-14-18/h3-8,11-14H,9-10,15-16H2,1-2H3/t25-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=77.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.532 g/mol  logS: -3.85482  SlogP: 4.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547541  Sterimol/B1: 2.69078  Sterimol/B2: 3.25382  Sterimol/B3: 5.06215
  Sterimol/B4: 8.14106  Sterimol/L: 18.0837 
 
 Surface and Volume Properties
  Accessible surface: 677.422  Positive charged surface: 423.892  Negative charged surface: 253.53  Volume: 364.75
  Hydrophobic surface: 546.685  Hydrophilic surface: 130.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.