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CHEMBRIDGE-ZINC02905380

 MMsINC code: MMs00740205
Type: Neutral
Formula: C17H13Cl3N4O5S
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1cc([N+](=O)[O-])ccc1)NC(=S)Nc1ccc(cc1)C
(O)=O
InChI:   InChI=1/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)10-2-1-3-12(8-10)24(28)29)23-16(30)21-11-6-4-9(5-7-11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.254 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: 0.0818365  Sterimol/B1: 2.90022  Sterimol/B2: 5.38027  Sterimol/B3: 5.47791
  Sterimol/B4: 7.09593  Sterimol/L: 17.669 
 
 Surface and Volume Properties
  Accessible surface: 683.47  Positive charged surface: 235.503  Negative charged surface: 447.967  Volume: 378.375
  Hydrophobic surface: 265.367  Hydrophilic surface: 418.103
 
 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


MMs00740206
CHEMBRIDGE-ZINC02905380