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SIAL-ZINC04536411

 MMsINC code: MMs03919403
Type: Neutral
Formula: C15H14ClN3O4S
SMILES:   ClC=1CSC2N(C(=O)C2NC(=O)C(N)c2ccccc2)C=1C(O)=O
InChI:   InChI=1/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.813 g/mol  logS: -3.85728  SlogP: 0.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781145  Sterimol/B1: 2.66513  Sterimol/B2: 3.61807  Sterimol/B3: 3.67411
  Sterimol/B4: 6.51228  Sterimol/L: 15.4759 
 
 Surface and Volume Properties
  Accessible surface: 554.996  Positive charged surface: 270.798  Negative charged surface: 248.77  Volume: 302.375
  Hydrophobic surface: 315.924  Hydrophilic surface: 239.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03919404
SIAL-ZINC04536411