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ENAMINE-ZINC03494178

 MMsINC code: MMs01472853
Type: Neutral
Formula: C18H23ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC2CCCC2)n1CCOC
InChI:   InChI=1/C18H23ClN4O2S/c1-25-11-10-23-17(13-6-8-14(19)9-7-13)21-22-18(23)26-12-16(24)20-15-4-2-3-5-15/h6-9,15H,2-5,10-12H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=70.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.927 g/mol  logS: -6.19161  SlogP: 3.6622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267097  Sterimol/B1: 2.34227  Sterimol/B2: 3.13644  Sterimol/B3: 3.69367
  Sterimol/B4: 9.65205  Sterimol/L: 20.9316 
 
 Surface and Volume Properties
  Accessible surface: 684.924  Positive charged surface: 431.281  Negative charged surface: 253.644  Volume: 364.5
  Hydrophobic surface: 568.641  Hydrophilic surface: 116.283
 
 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.