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CHEMDIV-ZINC02926863

 MMsINC code: MMs00892613
Type: Neutral
Formula: C22H27N5O2S
SMILES:   s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C22H27N5O2S/c1-16-18-20(26(2)17-7-4-3-5-8-17)24-15-25-22(18)30-19(16)21(28)23-9-6-10-27-11-13-29-14-12-27/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.557 g/mol  logS: -5.46586  SlogP: 3.21972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484841  Sterimol/B1: 3.0313  Sterimol/B2: 4.42681  Sterimol/B3: 5.70866
  Sterimol/B4: 6.6657  Sterimol/L: 19.6989 
 
 Surface and Volume Properties
  Accessible surface: 702.901  Positive charged surface: 505.534  Negative charged surface: 195.959  Volume: 406.25
  Hydrophobic surface: 583.704  Hydrophilic surface: 119.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00892614
CHEMDIV-ZINC02926863