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NANOSIN-ZINC01508444

 MMsINC code: MMs02195825
Type: Neutral
Formula: C17H21NO4S
SMILES:   S(=O)(=O)(NCC1C2CC(C1)C=C2)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C17H21NO4S/c1-2-22-17(19)13-5-7-16(8-6-13)23(20,21)18-11-15-10-12-3-4-14(15)9-12/h3-8,12,14-15,18H,2,9-11H2,1H3/t12-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.424 g/mol  logS: -3.35503  SlogP: 2.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587853  Sterimol/B1: 2.28351  Sterimol/B2: 3.65744  Sterimol/B3: 4.29131
  Sterimol/B4: 8.00831  Sterimol/L: 17.7606 
 
 Surface and Volume Properties
  Accessible surface: 591.571  Positive charged surface: 376.074  Negative charged surface: 215.497  Volume: 312.25
  Hydrophobic surface: 420.278  Hydrophilic surface: 171.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.