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ENAMINE-ZINC05018141

 MMsINC code: MMs01575431
Type: Neutral
Formula: C14H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CC(CCC2)C)[nH]n1
InChI:   InChI=1/C14H18N4OS2/c1-10-4-2-6-18(8-10)12(19)9-21-14-15-13(16-17-14)11-5-3-7-20-11/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,15,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.457 g/mol  logS: -4.93723  SlogP: 2.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224527  Sterimol/B1: 2.66615  Sterimol/B2: 3.367  Sterimol/B3: 5.15355
  Sterimol/B4: 5.29242  Sterimol/L: 17.4655 
 
 Surface and Volume Properties
  Accessible surface: 572.371  Positive charged surface: 351.389  Negative charged surface: 220.982  Volume: 295.125
  Hydrophobic surface: 397.203  Hydrophilic surface: 175.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.