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ENAMINE-ZINC03288027

 MMsINC code: MMs01351607
Type: Neutral
Formula: C22H26N2O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN1c2c(CC1C)cccc2
InChI:   InChI=1/C22H26N2O3S/c1-3-27-22(26)20-16-9-5-7-11-18(16)28-21(20)23-19(25)13-24-14(2)12-15-8-4-6-10-17(15)24/h4,6,8,10,14H,3,5,7,9,11-13H2,1-2H3,(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -5.58256  SlogP: 4.19321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575177  Sterimol/B1: 2.46379  Sterimol/B2: 3.63319  Sterimol/B3: 4.23027
  Sterimol/B4: 10.3929  Sterimol/L: 18.1255 
 
 Surface and Volume Properties
  Accessible surface: 695.585  Positive charged surface: 471.575  Negative charged surface: 224.01  Volume: 384.25
  Hydrophobic surface: 587.536  Hydrophilic surface: 108.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.