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CHEMBLOCK-ZINC02211100

 MMsINC code: MMs00530579
Type: Neutral
Formula: C17H19N3O4S2
SMILES:   s1cccc1CN1C(=O)C(NCCc2ccc(S(=O)(=O)N)cc2)CC1=O
InChI:   InChI=1/C17H19N3O4S2/c18-26(23,24)14-5-3-12(4-6-14)7-8-19-15-10-16(21)20(17(15)22)11-13-2-1-9-25-13/h1-6,9,15,19H,7-8,10-11H2,(H2,18,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -3.47268  SlogP: 1.12167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547156  Sterimol/B1: 2.45959  Sterimol/B2: 3.05434  Sterimol/B3: 4.37695
  Sterimol/B4: 8.34858  Sterimol/L: 18.5077 
 
 Surface and Volume Properties
  Accessible surface: 639.62  Positive charged surface: 344.273  Negative charged surface: 295.347  Volume: 339.875
  Hydrophobic surface: 421.18  Hydrophilic surface: 218.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00530580
CHEMBLOCK-ZINC02211100