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ENAMINE-ZINC03304349

 MMsINC code: MMs01360238
Type: Neutral
Formula: C14H15N5OS3
SMILES:   s1c(nnc1SCC=1NC(=O)c2c3CCC(Cc3sc2N=1)C)N
InChI:   InChI=1/C14H15N5OS3/c1-6-2-3-7-8(4-6)22-12-10(7)11(20)16-9(17-12)5-21-14-19-18-13(15)23-14/h6H,2-5H2,1H3,(H2,15,18)(H,16,17,20)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=29.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.506 g/mol  logS: -6.83706  SlogP: 2.87224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108531  Sterimol/B1: 2.80664  Sterimol/B2: 3.08795  Sterimol/B3: 3.18675
  Sterimol/B4: 5.63244  Sterimol/L: 20.1505 
 
 Surface and Volume Properties
  Accessible surface: 582.16  Positive charged surface: 335.618  Negative charged surface: 246.541  Volume: 308.625
  Hydrophobic surface: 320.105  Hydrophilic surface: 262.055
 
 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.