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IBS-ZINC06670192

 MMsINC code: MMs01965588
Type: Ionized
Formula: C16H21N2O6S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)NCCCOC
InChI:   InChI=1/C16H22N2O6S/c1-16(2)7-9-10(8-24-16)25-14(11(9)15(21)22)18-13(20)12(19)17-5-4-6-23-3/h4-8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=52.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.418 g/mol  logS: -3.40622  SlogP: 0.32047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186303  Sterimol/B1: 2.55492  Sterimol/B2: 4.03858  Sterimol/B3: 4.42294
  Sterimol/B4: 4.82769  Sterimol/L: 21.5028 
 
 Surface and Volume Properties
  Accessible surface: 627.679  Positive charged surface: 436.232  Negative charged surface: 191.447  Volume: 329.75
  Hydrophobic surface: 401.118  Hydrophilic surface: 226.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01965587
IBS-ZINC06670192