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NCID-ZINC01609203

 MMsINC code: MMs02260458
Type: Neutral
Formula: C18H18ClN3O6S
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)NC(CCC(=O)N)C(O)=O)cc1
InChI:   InChI=1/C18H18ClN3O6S/c19-12-3-1-11(2-4-12)17(24)21-13-5-7-14(8-6-13)29(27,28)22-15(18(25)26)9-10-16(20)23/h1-8,15,22H,9-10H2,(H2,20,23)(H,21,24)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.876 g/mol  logS: -4.28523  SlogP: 1.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030168  Sterimol/B1: 3.07453  Sterimol/B2: 3.98094  Sterimol/B3: 4.05007
  Sterimol/B4: 5.39685  Sterimol/L: 22.4718 
 
 Surface and Volume Properties
  Accessible surface: 667.65  Positive charged surface: 337.286  Negative charged surface: 330.363  Volume: 363.125
  Hydrophobic surface: 375.896  Hydrophilic surface: 291.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02260459
NCID-ZINC01609203