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CHEMBRIDGE-ZINC02240395

 MMsINC code: MMs00705243
Type: Neutral
Formula: C21H23N5O2S
SMILES:   s1c2nc(N3CCOCC3)c3CCCCc3c2c(N)c1C(=O)Nc1ncccc1
InChI:   InChI=1/C21H23N5O2S/c22-17-16-13-5-1-2-6-14(13)19(26-9-11-28-12-10-26)25-21(16)29-18(17)20(27)24-15-7-3-4-8-23-15/h3-4,7-8H,1-2,5-6,9-12,22H2,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -5.38152  SlogP: 3.24114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335038  Sterimol/B1: 3.18198  Sterimol/B2: 3.48087  Sterimol/B3: 3.70736
  Sterimol/B4: 8.10579  Sterimol/L: 18.7125 
 
 Surface and Volume Properties
  Accessible surface: 652.358  Positive charged surface: 473.163  Negative charged surface: 174.068  Volume: 374.375
  Hydrophobic surface: 533.104  Hydrophilic surface: 119.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.