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PUBCHEM-ZINC00987819

 MMsINC code: MMs02750319
Type: Neutral
Formula: C19H24N4O3S
SMILES:   S(=O)(=O)(NC(=O)NC1CCCCC1)c1cnccc1Nc1cc(ccc1)C
InChI:   InChI=1/C19H24N4O3S/c1-14-6-5-9-16(12-14)21-17-10-11-20-13-18(17)27(25,26)23-19(24)22-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H,20,21)(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.07909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.95852  SlogP: 3.45422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890028  Sterimol/B1: 2.11115  Sterimol/B2: 3.92081  Sterimol/B3: 4.87198
  Sterimol/B4: 9.46567  Sterimol/L: 17.2538 
 
 Surface and Volume Properties
  Accessible surface: 639.648  Positive charged surface: 446.287  Negative charged surface: 193.361  Volume: 355.75
  Hydrophobic surface: 518.46  Hydrophilic surface: 121.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.