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ENAMINE-ZINC03588426

 MMsINC code: MMs01518457
Type: Neutral
Formula: C22H22N4OS2
SMILES:   s1c2c(nc1C1CCN(CC1)CC=1NC(=O)c3c4CCCc4sc3N=1)cccc2
InChI:   InChI=1/C22H22N4OS2/c27-20-19-14-4-3-7-16(14)28-22(19)25-18(24-20)12-26-10-8-13(9-11-26)21-23-15-5-1-2-6-17(15)29-21/h1-2,5-6,13H,3-4,7-12H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=90.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.577 g/mol  logS: -5.40118  SlogP: 4.49944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305391  Sterimol/B1: 2.78661  Sterimol/B2: 3.61658  Sterimol/B3: 3.92968
  Sterimol/B4: 6.78727  Sterimol/L: 20.244 
 
 Surface and Volume Properties
  Accessible surface: 681.722  Positive charged surface: 445.055  Negative charged surface: 236.667  Volume: 384.5
  Hydrophobic surface: 582.009  Hydrophilic surface: 99.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01518458
ENAMINE-ZINC03588426