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IBS-ZINC04812861

 MMsINC code: MMs01896375
Type: Neutral
Formula: C12H20N4O2S
SMILES:   S=C1N(C)C(=O)C(=CNCCCN(C)C)C(=O)N1C
InChI:   InChI=1/C12H20N4O2S/c1-14(2)7-5-6-13-8-9-10(17)15(3)12(19)16(4)11(9)18/h8,13H,5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=37.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.384 g/mol  logS: -1.71785  SlogP: -0.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285007  Sterimol/B1: 2.82477  Sterimol/B2: 3.03485  Sterimol/B3: 3.39637
  Sterimol/B4: 6.30802  Sterimol/L: 17.0836 
 
 Surface and Volume Properties
  Accessible surface: 530.327  Positive charged surface: 418.545  Negative charged surface: 111.782  Volume: 273.625
  Hydrophobic surface: 395.672  Hydrophilic surface: 134.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01896376
IBS-ZINC04812861