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ENAMINE-ZINC05017450

 MMsINC code: MMs01575215
Type: Neutral
Formula: C11H13N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(=O)NCC)[nH]n1
InChI:   InChI=1/C11H13N5O2S2/c1-2-12-10(18)13-8(17)6-20-11-14-9(15-16-11)7-4-3-5-19-7/h3-5H,2,6H2,1H3,(H,14,15,16)(H2,12,13,17,18)

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Potential Energy
Epot(MMFF94)=22.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.39 g/mol  logS: -4.64304  SlogP: 1.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00598761  Sterimol/B1: 2.37608  Sterimol/B2: 2.3764  Sterimol/B3: 3.85177
  Sterimol/B4: 6.64631  Sterimol/L: 18.7608 
 
 Surface and Volume Properties
  Accessible surface: 559.14  Positive charged surface: 325.946  Negative charged surface: 233.194  Volume: 265.25
  Hydrophobic surface: 312.499  Hydrophilic surface: 246.641
 
 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.