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SIAL-ZINC04536411

 MMsINC code: MMs03919404
Type: Ionized
Formula: C15H13ClN3O4S-
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)/p-1/t9-,10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.805 g/mol  logS: -4.11773  SlogP: -0.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110964  Sterimol/B1: 2.59187  Sterimol/B2: 3.70037  Sterimol/B3: 3.82716
  Sterimol/B4: 6.96663  Sterimol/L: 14.4362 
 
 Surface and Volume Properties
  Accessible surface: 556.52  Positive charged surface: 228.311  Negative charged surface: 294.129  Volume: 304.75
  Hydrophobic surface: 312.61  Hydrophilic surface: 243.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03919403
SIAL-ZINC04536411