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ENAMINE-ZINC03288025

 MMsINC code: MMs01351605
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.914 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: 0.0801769  Sterimol/B1: 2.54169  Sterimol/B2: 2.89837  Sterimol/B3: 5.80922
  Sterimol/B4: 10.1973  Sterimol/L: 18.2192 
 
 Surface and Volume Properties
  Accessible surface: 698.473  Positive charged surface: 468.517  Negative charged surface: 229.956  Volume: 382.125
  Hydrophobic surface: 591.906  Hydrophilic surface: 106.567
 
 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.