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CHEMBRIDGE-ZINC02682853

 MMsINC code: MMs00713282
Type: Neutral
Formula: C17H13Cl3N4O5S
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1ccccc1[N+](=O)[O-])NC(=S)Nc1ccc(cc1)C(O
)=O
InChI:   InChI=1/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-3-1-2-4-12(11)24(28)29)23-16(30)21-10-7-5-9(6-8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=141.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.739 g/mol  logS: -7.63342  SlogP: 4.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893043  Sterimol/B1: 2.50849  Sterimol/B2: 3.85543  Sterimol/B3: 6.60679
  Sterimol/B4: 7.38453  Sterimol/L: 17.6998 
 
 Surface and Volume Properties
  Accessible surface: 683.415  Positive charged surface: 249.285  Negative charged surface: 434.13  Volume: 378.875
  Hydrophobic surface: 289.284  Hydrophilic surface: 394.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00713283
CHEMBRIDGE-ZINC02682853