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ENAMINE-ZINC03441961

 MMsINC code: MMs01444722
Type: Neutral
Formula: C17H16ClN5O2S
SMILES:   Clc1ccc(-n2c(nnc2SCC(OC(C)C)=O)-c2nccnc2)cc1
InChI:   InChI=1/C17H16ClN5O2S/c1-11(2)25-15(24)10-26-17-22-21-16(14-9-19-7-8-20-14)23(17)13-5-3-12(18)4-6-13/h3-9,11H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=104.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.867 g/mol  logS: -5.25945  SlogP: 3.4214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392684  Sterimol/B1: 2.61836  Sterimol/B2: 4.24864  Sterimol/B3: 4.57616
  Sterimol/B4: 7.89097  Sterimol/L: 18.6032 
 
 Surface and Volume Properties
  Accessible surface: 641.552  Positive charged surface: 388.112  Negative charged surface: 253.44  Volume: 343.25
  Hydrophobic surface: 477.889  Hydrophilic surface: 163.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.