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ENAMINE-ZINC03306605

 MMsINC code: MMs01361492
Type: Neutral
Formula: C13H14N4O4S2
SMILES:   s1cccc1C(=O)NC(=S)C=1C(=O)NC(=O)N(CCOC)C=1N
InChI:   InChI=1/C13H14N4O4S2/c1-21-5-4-17-9(14)8(11(19)16-13(17)20)12(22)15-10(18)7-3-2-6-23-7/h2-3,6H,4-5,14H2,1H3,(H,15,18,22)(H,16,19,20)

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Potential Energy
Epot(MMFF94)=55.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.411 g/mol  logS: -3.89314  SlogP: 0.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792613  Sterimol/B1: 2.95984  Sterimol/B2: 4.17996  Sterimol/B3: 4.68213
  Sterimol/B4: 5.31742  Sterimol/L: 17.2965 
 
 Surface and Volume Properties
  Accessible surface: 567.151  Positive charged surface: 321.639  Negative charged surface: 245.513  Volume: 291.5
  Hydrophobic surface: 332.319  Hydrophilic surface: 234.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.