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ENAMINE-ZINC05015768

 MMsINC code: MMs01574673
Type: Neutral
Formula: C15H20N4O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)C1=NNC(=O)N1CCC
InChI:   InChI=1/C15H20N4O2S/c1-3-9-19-14(21)17-18-15(19)22-11(2)13(20)16-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,20)(H,17,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=35.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -4.08568  SlogP: 2.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575952  Sterimol/B1: 2.29882  Sterimol/B2: 3.55175  Sterimol/B3: 4.02772
  Sterimol/B4: 7.18113  Sterimol/L: 17.8826 
 
 Surface and Volume Properties
  Accessible surface: 591.119  Positive charged surface: 368.12  Negative charged surface: 222.998  Volume: 305.5
  Hydrophobic surface: 383.486  Hydrophilic surface: 207.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.