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ASINEX-ZINC01871020

 MMsINC code: MMs00259310
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   s1c2CC(CCc2c(C(=O)NCCCO)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C18H22N2O3S2/c1-11-5-6-12-14(10-11)25-18(15(12)17(23)19-7-3-8-21)20-16(22)13-4-2-9-24-13/h2,4,9,11,21H,3,5-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -4.87594  SlogP: 3.29884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503856  Sterimol/B1: 2.61551  Sterimol/B2: 4.37769  Sterimol/B3: 5.61664
  Sterimol/B4: 9.03717  Sterimol/L: 16.6501 
 
 Surface and Volume Properties
  Accessible surface: 650.518  Positive charged surface: 406.352  Negative charged surface: 244.166  Volume: 344.75
  Hydrophobic surface: 505.606  Hydrophilic surface: 144.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.