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ENAMINE-ZINC05938403

 MMsINC code: MMs01647449
Type: Neutral
Formula: C18H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)Cc1ccccc1)NC1CCCCC1
InChI:   InChI=1/C18H22N4O2S2/c23-15(11-13-7-3-1-4-8-13)20-16(24)12-25-18-22-21-17(26-18)19-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,21)(H,20,23,24)

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Potential Energy
Epot(MMFF94)=56.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.532 g/mol  logS: -6.60308  SlogP: 3.26027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224929  Sterimol/B1: 3.31624  Sterimol/B2: 3.82222  Sterimol/B3: 4.24872
  Sterimol/B4: 4.56842  Sterimol/L: 23.0564 
 
 Surface and Volume Properties
  Accessible surface: 690.843  Positive charged surface: 417.807  Negative charged surface: 273.036  Volume: 359.375
  Hydrophobic surface: 515.189  Hydrophilic surface: 175.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.