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IFLAB-ZINC04554254

 MMsINC code: MMs02059052
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCCCC1CCNC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C19H25N3O3S2/c1-15-6-4-7-16(14-15)21-19(23)20-11-10-17-8-2-3-12-22(17)27(24,25)18-9-5-13-26-18/h4-7,9,13-14,17H,2-3,8,10-12H2,1H3,(H2,20,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.53094  SlogP: 3.81152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091136  Sterimol/B1: 2.44937  Sterimol/B2: 3.56108  Sterimol/B3: 5.94246
  Sterimol/B4: 6.88889  Sterimol/L: 17.1116 
 
 Surface and Volume Properties
  Accessible surface: 654.649  Positive charged surface: 396.03  Negative charged surface: 258.619  Volume: 371
  Hydrophobic surface: 541.727  Hydrophilic surface: 112.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.