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IBS-ZINC02410667

 MMsINC code: MMs01855094
Type: Neutral
Formula: C19H22N2O4S3
SMILES:   s1c2CC(CCc2c(C(=O)NC2CCS(=O)(=O)C2)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C19H22N2O4S3/c1-11-4-5-13-15(9-11)27-19(21-17(22)14-3-2-7-26-14)16(13)18(23)20-12-6-8-28(24,25)10-12/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,20,23)(H,21,22)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=61.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.593 g/mol  logS: -5.33849  SlogP: 3.10354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492209  Sterimol/B1: 2.89448  Sterimol/B2: 4.13554  Sterimol/B3: 6.47993
  Sterimol/B4: 7.63448  Sterimol/L: 16.4036 
 
 Surface and Volume Properties
  Accessible surface: 663.175  Positive charged surface: 363.493  Negative charged surface: 299.682  Volume: 375.25
  Hydrophobic surface: 500.179  Hydrophilic surface: 162.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.