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PUBCHEM-ZINC03152731

 MMsINC code: MMs03002013
Type: Neutral
Formula: C18H21NO2S
SMILES:   s1c2c(nc1COC(=O)C1C(C)(C)C1C=C(C)C)cccc2
InChI:   InChI=1/C18H21NO2S/c1-11(2)9-12-16(18(12,3)4)17(20)21-10-15-19-13-7-5-6-8-14(13)22-15/h5-9,12,16H,10H2,1-4H3/t12-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=70.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -4.96148  SlogP: 4.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675593  Sterimol/B1: 2.58254  Sterimol/B2: 3.84111  Sterimol/B3: 5.00279
  Sterimol/B4: 5.12739  Sterimol/L: 18.6883 
 
 Surface and Volume Properties
  Accessible surface: 605.814  Positive charged surface: 353.787  Negative charged surface: 252.027  Volume: 315.25
  Hydrophobic surface: 544.492  Hydrophilic surface: 61.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.