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CHEMBRIDGE-ZINC00617281

 MMsINC code: MMs00634889
Type: Neutral
Formula: C13H12N4O2S
SMILES:   s1c(nnc1N)CCCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C13H12N4O2S/c14-13-16-15-10(20-13)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5H,3,6-7H2,(H2,14,16)

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Potential Energy
Epot(MMFF94)=29.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.331 g/mol  logS: -3.45678  SlogP: 1.34907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086039  Sterimol/B1: 2.52341  Sterimol/B2: 3.84477  Sterimol/B3: 4.23539
  Sterimol/B4: 5.47819  Sterimol/L: 16.0391 
 
 Surface and Volume Properties
  Accessible surface: 512.04  Positive charged surface: 280.237  Negative charged surface: 231.803  Volume: 251.5
  Hydrophobic surface: 308.193  Hydrophilic surface: 203.847
 
 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: no related molecules available.