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PUBCHEM-ZINC00424569

 MMsINC code: MMs02681579
Type: Neutral
Formula: C14H18N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCCC1
InChI:   InChI=1/C14H18N4OS/c19-13-11-5-3-6-15-12(11)16-14(20)18(13)10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10H2,(H,15,16,20)

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Potential Energy
Epot(MMFF94)=20.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -2.77203  SlogP: 1.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720384  Sterimol/B1: 2.94357  Sterimol/B2: 2.95693  Sterimol/B3: 4.70449
  Sterimol/B4: 6.03099  Sterimol/L: 16.4509 
 
 Surface and Volume Properties
  Accessible surface: 519.901  Positive charged surface: 362.3  Negative charged surface: 157.601  Volume: 274.625
  Hydrophobic surface: 376.135  Hydrophilic surface: 143.766
 
 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


MMs02681580
PUBCHEM-ZINC00424569