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IFLAB-ZINC02705958

 MMsINC code: MMs01997002
Type: Neutral
Formula: C21H22N4OS2
SMILES:   S1c2n(ncn2)C(O)=C1C(N1CCC(CC1)Cc1ccccc1)c1sccc1
InChI:   InChI=1/C21H22N4OS2/c26-20-19(28-21-22-14-23-25(20)21)18(17-7-4-12-27-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-7,12,14,16,18,26H,8-11,13H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.566 g/mol  logS: -5.59906  SlogP: 4.92087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079803  Sterimol/B1: 3.41911  Sterimol/B2: 4.32905  Sterimol/B3: 5.13073
  Sterimol/B4: 6.33604  Sterimol/L: 18.1231 
 
 Surface and Volume Properties
  Accessible surface: 650.576  Positive charged surface: 395.097  Negative charged surface: 255.479  Volume: 380
  Hydrophobic surface: 517.258  Hydrophilic surface: 133.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01997003
IFLAB-ZINC02705958