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PUBCHEM-ZINC00321980

 MMsINC code: MMs02653616
Type: Neutral
Formula: C14H24N4O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)NCC)C(=O)NC(C)C
InChI:   InChI=1/C14H24N4O2S/c1-6-15-14(20)18(10(4)5)7-12-17-11(8-21-12)13(19)16-9(2)3/h8-10H,6-7H2,1-5H3,(H,15,20)(H,16,19)

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Potential Energy
Epot(MMFF94)=17.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -1.90279  SlogP: 2.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728238  Sterimol/B1: 3.3325  Sterimol/B2: 3.44922  Sterimol/B3: 3.58314
  Sterimol/B4: 7.42709  Sterimol/L: 16.4288 
 
 Surface and Volume Properties
  Accessible surface: 569.645  Positive charged surface: 379.876  Negative charged surface: 189.769  Volume: 306
  Hydrophobic surface: 399.196  Hydrophilic surface: 170.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.