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IBS-ZINC05443014

 MMsINC code: MMs01947294
Type: Neutral
Formula: C18H19NO3S2
SMILES:   S1\C(=C\c2cc3CC(Oc3cc2)C)\C(=O)N(CC2OCCC2)C1=S
InChI:   InChI=1/C18H19NO3S2/c1-11-7-13-8-12(4-5-15(13)22-11)9-16-17(20)19(18(23)24-16)10-14-3-2-6-21-14/h4-5,8-9,11,14H,2-3,6-7,10H2,1H3/b16-9+/t11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=80.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -5.49443  SlogP: 3.39017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081892  Sterimol/B1: 2.24773  Sterimol/B2: 3.40935  Sterimol/B3: 4.55839
  Sterimol/B4: 8.44032  Sterimol/L: 15.8572 
 
 Surface and Volume Properties
  Accessible surface: 597.424  Positive charged surface: 373.643  Negative charged surface: 223.781  Volume: 326.75
  Hydrophobic surface: 434.292  Hydrophilic surface: 163.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.