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CHEMBRIDGE-ZINC02737478

 MMsINC code: MMs00714435
Type: Ionized
Formula: C18H24NO5S-
SMILES:   s1c2c(CCCCCC2)c(C(OCC)=O)c1NC(=O)CCCC(=O)[O-]
InChI:   InChI=1/C18H25NO5S/c1-2-24-18(23)16-12-8-5-3-4-6-9-13(12)25-17(16)19-14(20)10-7-11-15(21)22/h2-11H2,1H3,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=35.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -4.60207  SlogP: 2.44244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041641  Sterimol/B1: 2.55293  Sterimol/B2: 2.64018  Sterimol/B3: 3.99967
  Sterimol/B4: 10.2368  Sterimol/L: 18.2504 
 
 Surface and Volume Properties
  Accessible surface: 628.787  Positive charged surface: 431.012  Negative charged surface: 197.775  Volume: 342.625
  Hydrophobic surface: 450.427  Hydrophilic surface: 178.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00714434
CHEMBRIDGE-ZINC02737478