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CHEMBRIDGE-ZINC03876669

 MMsINC code: MMs00755331
Type: Neutral
Formula: C19H19Cl2N5O3S2
SMILES:   Clc1ccc(NC(=O)N(O)C2N(NC(=O)Nc3ccc(Cl)cc3)C(SC2(C)C)=S)cc1
InChI:   InChI=1/C19H19Cl2N5O3S2/c1-19(2)15(26(29)17(28)23-14-9-5-12(21)6-10-14)25(18(30)31-19)24-16(27)22-13-7-3-11(20)4-8-13/h3-10,15,29H,1-2H3,(H,23,28)(H2,22,24,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=127.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.431 g/mol  logS: -7.6831  SlogP: 5.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179383  Sterimol/B1: 2.09431  Sterimol/B2: 6.2875  Sterimol/B3: 6.66265
  Sterimol/B4: 8.33032  Sterimol/L: 14.1076 
 
 Surface and Volume Properties
  Accessible surface: 683.378  Positive charged surface: 274.95  Negative charged surface: 408.429  Volume: 414.125
  Hydrophobic surface: 472.197  Hydrophilic surface: 211.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.