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ENAMINE-ZINC05035058

 MMsINC code: MMs01577999
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c2c(nc1SCC(=O)N(CC(=O)NC(C)C)CC)cccc2
InChI:   InChI=1/C16H21N3O2S2/c1-4-19(9-14(20)17-11(2)3)15(21)10-22-16-18-12-7-5-6-8-13(12)23-16/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=56.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -4.91391  SlogP: 2.7615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474798  Sterimol/B1: 2.27049  Sterimol/B2: 3.1144  Sterimol/B3: 4.40286
  Sterimol/B4: 7.25125  Sterimol/L: 19.4707 
 
 Surface and Volume Properties
  Accessible surface: 628.962  Positive charged surface: 373.24  Negative charged surface: 255.722  Volume: 327.5
  Hydrophobic surface: 425.004  Hydrophilic surface: 203.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.