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APOLLO-ZINC02380486

 MMsINC code: MMs00051570
Type: Neutral
Formula: C14H18ClN3O4S
SMILES:   ClCC(=O)N1CCN(CC1)CC(=O)Nc1sccc1C(OC)=O
InChI:   InChI=1/C14H18ClN3O4S/c1-22-14(21)10-2-7-23-13(10)16-11(19)9-17-3-5-18(6-4-17)12(20)8-15/h2,7H,3-6,8-9H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=101.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.834 g/mol  logS: -2.8123  SlogP: 0.8562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417844  Sterimol/B1: 2.26539  Sterimol/B2: 2.99876  Sterimol/B3: 4.50213
  Sterimol/B4: 7.26463  Sterimol/L: 19.1715 
 
 Surface and Volume Properties
  Accessible surface: 589.475  Positive charged surface: 379.412  Negative charged surface: 210.062  Volume: 306.375
  Hydrophobic surface: 423.594  Hydrophilic surface: 165.881
 
 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


MMs00051571
APOLLO-ZINC02380486