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ENAMINE-ZINC04484626

 MMsINC code: MMs01540932
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)NC1CCC(CC1)C)NC2=O)-c1ccccc1
InChI:   InChI=1/C21H23N3O2S2/c1-13-7-9-15(10-8-13)22-17(25)12-28-21-23-19(26)18-16(11-27-20(18)24-21)14-5-3-2-4-6-14/h2-6,11,13,15H,7-10,12H2,1H3,(H,22,25)(H,23,24,26)/t13-,15+

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Potential Energy
Epot(MMFF94)=42.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -7.78961  SlogP: 4.5741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301186  Sterimol/B1: 1.969  Sterimol/B2: 3.2546  Sterimol/B3: 4.41831
  Sterimol/B4: 6.98606  Sterimol/L: 20.4698 
 
 Surface and Volume Properties
  Accessible surface: 685.486  Positive charged surface: 406.786  Negative charged surface: 278.699  Volume: 380.625
  Hydrophobic surface: 524.921  Hydrophilic surface: 160.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.