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PUBCHEM-ZINC03581175

 MMsINC code: MMs03016972
Type: Ionized
Formula: C19H20N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCC(Cn1c2c(cccc2)cc1)C
InChI:   InChI=1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H3,20,21,23,24,25)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.1638  SlogP: 2.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766314  Sterimol/B1: 2.59823  Sterimol/B2: 2.62721  Sterimol/B3: 5.29098
  Sterimol/B4: 6.92759  Sterimol/L: 18.5272 
 
 Surface and Volume Properties
  Accessible surface: 628.008  Positive charged surface: 313.164  Negative charged surface: 309.736  Volume: 345.25
  Hydrophobic surface: 446.9  Hydrophilic surface: 181.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03016971
PUBCHEM-ZINC03581175