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CHEMBLOCK-ZINC00129583

 MMsINC code: MMs00500964
Type: Neutral
Formula: C13H10N4O2S2
SMILES:   s1ccnc1NC(=O)CSC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C13H10N4O2S2/c18-10(16-12-14-5-6-20-12)7-21-13-15-9-4-2-1-3-8(9)11(19)17-13/h1-6H,7H2,(H,14,16,18)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=28.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -4.70709  SlogP: 2.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00253666  Sterimol/B1: 2.37423  Sterimol/B2: 2.37488  Sterimol/B3: 3.44817
  Sterimol/B4: 5.85535  Sterimol/L: 17.6488 
 
 Surface and Volume Properties
  Accessible surface: 528.52  Positive charged surface: 289.889  Negative charged surface: 238.631  Volume: 265.875
  Hydrophobic surface: 334.816  Hydrophilic surface: 193.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.