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CHEMSTAR-ZINC04554487

 MMsINC code: MMs01118065
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OC)c1NC(=O)CNCCC
InChI:   InChI=1/C22H29N3O3S/c1-3-13-23-14-19(26)25-22-20(15-9-5-4-6-12-18(15)29-22)21(27)24-16-10-7-8-11-17(16)28-2/h7-8,10-11,23H,3-6,9,12-14H2,1-2H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=124.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -5.4723  SlogP: 4.21594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762371  Sterimol/B1: 4.14098  Sterimol/B2: 4.83362  Sterimol/B3: 5.8953
  Sterimol/B4: 8.99578  Sterimol/L: 18.036 
 
 Surface and Volume Properties
  Accessible surface: 729.82  Positive charged surface: 528.482  Negative charged surface: 201.338  Volume: 400.875
  Hydrophobic surface: 618.96  Hydrophilic surface: 110.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01118066
CHEMSTAR-ZINC04554487