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ENAMINE-ZINC03485730

 MMsINC code: MMs01468237
Type: Neutral
Formula: C14H17ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NCCOC)n1C
InChI:   InChI=1/C14H17ClN4O2S/c1-19-13(10-3-5-11(15)6-4-10)17-18-14(19)22-9-12(20)16-7-8-21-2/h3-6H,7-9H2,1-2H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=59.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.835 g/mol  logS: -5.23569  SlogP: 2.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105418  Sterimol/B1: 2.07129  Sterimol/B2: 2.32758  Sterimol/B3: 3.28386
  Sterimol/B4: 6.53265  Sterimol/L: 21.1621 
 
 Surface and Volume Properties
  Accessible surface: 601.854  Positive charged surface: 380.438  Negative charged surface: 221.417  Volume: 303.875
  Hydrophobic surface: 475.233  Hydrophilic surface: 126.621
 
 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.