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APOLLO-ZINC04287569

 MMsINC code: MMs00058421
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1c2c(CCN(C2)C(OC(C)(C)C)=O)c(C(OCC)=O)c1N
InChI:   InChI=1/C15H22N2O4S/c1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4/h5-8,16H2,1-4H3

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Potential Energy
Epot(MMFF94)=47.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -3.21509  SlogP: 3.06657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624218  Sterimol/B1: 2.23776  Sterimol/B2: 3.5325  Sterimol/B3: 4.1407
  Sterimol/B4: 7.02727  Sterimol/L: 16.9349 
 
 Surface and Volume Properties
  Accessible surface: 584.633  Positive charged surface: 401.103  Negative charged surface: 183.53  Volume: 304.75
  Hydrophobic surface: 401.122  Hydrophilic surface: 183.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.