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ENAMINE-ZINC03342671

 MMsINC code: MMs01384127
Type: Neutral
Formula: C10H11ClN2OS
SMILES:   Clc1cc2nc(S)n(c2cc1)CCOC
InChI:   InChI=1/C10H11ClN2OS/c1-14-5-4-13-9-3-2-7(11)6-8(9)12-10(13)15/h2-3,6H,4-5H2,1H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=32.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.73 g/mol  logS: -4.19524  SlogP: 2.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739221  Sterimol/B1: 2.28685  Sterimol/B2: 3.13912  Sterimol/B3: 3.79113
  Sterimol/B4: 6.71238  Sterimol/L: 14.0218 
 
 Surface and Volume Properties
  Accessible surface: 440.525  Positive charged surface: 239.853  Negative charged surface: 200.673  Volume: 214.875
  Hydrophobic surface: 344.549  Hydrophilic surface: 95.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.