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ENAMINE-ZINC00091450

 MMsINC code: MMs01223788
Type: Neutral
Formula: C16H18N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N1CCC(CC1)C)cccc2
InChI:   InChI=1/C16H18N4OS2/c1-11-6-8-19(9-7-11)14(21)10-22-15-17-18-16-20(15)12-4-2-3-5-13(12)23-16/h2-5,11H,6-10H2,1H3

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Potential Energy
Epot(MMFF94)=67.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.479 g/mol  logS: -5.86613  SlogP: 3.0825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267948  Sterimol/B1: 2.49176  Sterimol/B2: 4.35799  Sterimol/B3: 4.77408
  Sterimol/B4: 4.79358  Sterimol/L: 18.2911 
 
 Surface and Volume Properties
  Accessible surface: 581.101  Positive charged surface: 332.123  Negative charged surface: 248.978  Volume: 314.75
  Hydrophobic surface: 435.067  Hydrophilic surface: 146.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.