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ENAMINE-ZINC06637550

 MMsINC code: MMs01688234
Type: Neutral
Formula: C16H15N3O2S2
SMILES:   s1cccc1-c1nnc(SCC(OC)=O)n1Cc1ccccc1
InChI:   InChI=1/C16H15N3O2S2/c1-21-14(20)11-23-16-18-17-15(13-8-5-9-22-13)19(16)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=65.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -5.98481  SlogP: 3.5864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560044  Sterimol/B1: 2.89915  Sterimol/B2: 3.90864  Sterimol/B3: 3.98249
  Sterimol/B4: 6.89806  Sterimol/L: 17.197 
 
 Surface and Volume Properties
  Accessible surface: 572.917  Positive charged surface: 328.172  Negative charged surface: 244.745  Volume: 311.875
  Hydrophobic surface: 457.812  Hydrophilic surface: 115.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.