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ENAMINE-ZINC03320578

 MMsINC code: MMs01369997
Type: Neutral
Formula: C20H28N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCC2CCCCC2)n1CC1OCCC1
InChI:   InChI=1/C20H28N4O2S2/c25-18(21-12-15-6-2-1-3-7-15)14-28-20-23-22-19(17-9-5-11-27-17)24(20)13-16-8-4-10-26-16/h5,9,11,15-16H,1-4,6-8,10,12-14H2,(H,21,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.602 g/mol  logS: -6.8507  SlogP: 4.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251146  Sterimol/B1: 2.26488  Sterimol/B2: 3.08792  Sterimol/B3: 3.81779
  Sterimol/B4: 9.48666  Sterimol/L: 20.9456 
 
 Surface and Volume Properties
  Accessible surface: 711.906  Positive charged surface: 491.508  Negative charged surface: 220.398  Volume: 397.25
  Hydrophobic surface: 606.33  Hydrophilic surface: 105.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.