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COMGENEX-ZINC04605444

 MMsINC code: MMs01151330
Type: Neutral
Formula: C13H20ClN3O3S
SMILES:   ClCC(C(=O)N(CC(=O)Nc1sccn1)CCOC)(C)C
InChI:   InChI=1/C13H20ClN3O3S/c1-13(2,9-14)11(19)17(5-6-20-3)8-10(18)16-12-15-4-7-21-12/h4,7H,5-6,8-9H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=121.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.84 g/mol  logS: -2.3183  SlogP: 1.8216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159581  Sterimol/B1: 2.29371  Sterimol/B2: 3.39153  Sterimol/B3: 4.09644
  Sterimol/B4: 8.84382  Sterimol/L: 14.1368 
 
 Surface and Volume Properties
  Accessible surface: 546.898  Positive charged surface: 354.975  Negative charged surface: 191.924  Volume: 295.75
  Hydrophobic surface: 378.304  Hydrophilic surface: 168.594
 
 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.