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ENAMINE-ZINC06110247

 MMsINC code: MMs01656322
Type: Neutral
Formula: C16H20N4O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC(=O)NCC)C2=O)C
InChI:   InChI=1/C16H20N4O3S/c1-3-17-16(23)19-12(21)7-20-8-18-14-13(15(20)22)10-5-4-9(2)6-11(10)24-14/h8-9H,3-7H2,1-2H3,(H2,17,19,21,23)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=20.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -4.27909  SlogP: 1.83414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364447  Sterimol/B1: 2.5871  Sterimol/B2: 3.45473  Sterimol/B3: 3.6749
  Sterimol/B4: 6.6322  Sterimol/L: 19.4712 
 
 Surface and Volume Properties
  Accessible surface: 592.617  Positive charged surface: 412.214  Negative charged surface: 180.403  Volume: 316.625
  Hydrophobic surface: 389.155  Hydrophilic surface: 203.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.