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NANOSIN-ZINC01518448

 MMsINC code: MMs02198984
Type: Neutral
Formula: C17H18N2O2S
SMILES:   s1c2c(CC(CC2)C)c(C(=O)N)c1NC(=O)c1ccccc1
InChI:   InChI=1/C17H18N2O2S/c1-10-7-8-13-12(9-10)14(15(18)20)17(22-13)19-16(21)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,18,20)(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=68.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -5.17603  SlogP: 3.22404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234623  Sterimol/B1: 2.76442  Sterimol/B2: 3.37199  Sterimol/B3: 4.54811
  Sterimol/B4: 5.0106  Sterimol/L: 17.3524 
 
 Surface and Volume Properties
  Accessible surface: 546.446  Positive charged surface: 336.51  Negative charged surface: 209.935  Volume: 295.75
  Hydrophobic surface: 404.493  Hydrophilic surface: 141.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.