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CHEMBRIDGE-ZINC04844609

 MMsINC code: MMs00800990
Type: Neutral
Formula: C17H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCC1OCCC1)NC(=O)c1ccccc1C
InChI:   InChI=1/C17H20N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,22)(H,19,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.504 g/mol  logS: -6.25773  SlogP: 2.48612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914744  Sterimol/B1: 2.34777  Sterimol/B2: 2.78786  Sterimol/B3: 3.37304
  Sterimol/B4: 7.57996  Sterimol/L: 23.0557 
 
 Surface and Volume Properties
  Accessible surface: 673.215  Positive charged surface: 407.082  Negative charged surface: 266.133  Volume: 352.875
  Hydrophobic surface: 499.988  Hydrophilic surface: 173.227
 
 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: no related molecules available.