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IFLAB-ZINC04941609

 MMsINC code: MMs02068777
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC2CCCCC2)C1
InChI:   InChI=1/C19H22N4O2S/c24-18(20-13-7-3-1-4-8-13)19(25)21-17-15-11-26-12-16(15)22-23(17)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=119.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.93661  SlogP: 3.5393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559585  Sterimol/B1: 2.53564  Sterimol/B2: 3.76524  Sterimol/B3: 3.81823
  Sterimol/B4: 10.6955  Sterimol/L: 16.5097 
 
 Surface and Volume Properties
  Accessible surface: 634.583  Positive charged surface: 403.145  Negative charged surface: 231.438  Volume: 346
  Hydrophobic surface: 485.572  Hydrophilic surface: 149.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.