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PUBCHEM-ZINC04558647

 MMsINC code: MMs03134044
Type: Neutral
Formula: C18H17Cl3N4O4S
SMILES:   ClC(Cl)(Cl)C(NC(=S)Nc1ccc([N+](=O)[O-])cc1C)NC(OCc1ccccc1)=O
InChI:   InChI=1/C18H17Cl3N4O4S/c1-11-9-13(25(27)28)7-8-14(11)22-16(30)23-15(18(19,20)21)24-17(26)29-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,24,26)(H2,22,23,30)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=108.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.783 g/mol  logS: -7.90131  SlogP: 5.49862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861328  Sterimol/B1: 2.31604  Sterimol/B2: 3.50581  Sterimol/B3: 6.6691
  Sterimol/B4: 8.73891  Sterimol/L: 18.8078 
 
 Surface and Volume Properties
  Accessible surface: 724.978  Positive charged surface: 286.92  Negative charged surface: 438.058  Volume: 396.625
  Hydrophobic surface: 385.383  Hydrophilic surface: 339.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.