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ENAMINE-ZINC05017536

 MMsINC code: MMs01575260
Type: Neutral
Formula: C13H17N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(=O)NCC(C)C)[nH]n1
InChI:   InChI=1/C13H17N5O2S2/c1-8(2)6-14-12(20)15-10(19)7-22-13-16-11(17-18-13)9-4-3-5-21-9/h3-5,8H,6-7H2,1-2H3,(H,16,17,18)(H2,14,15,19,20)

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Potential Energy
Epot(MMFF94)=27.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.444 g/mol  logS: -5.04658  SlogP: 2.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123836  Sterimol/B1: 2.37379  Sterimol/B2: 3.74439  Sterimol/B3: 5.15413
  Sterimol/B4: 5.47952  Sterimol/L: 19.6892 
 
 Surface and Volume Properties
  Accessible surface: 605.045  Positive charged surface: 357.3  Negative charged surface: 247.746  Volume: 300.125
  Hydrophobic surface: 350.233  Hydrophilic surface: 254.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.