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ENAMINE-ZINC06881863

 MMsINC code: MMs01710323
Type: Neutral
Formula: C20H23N5O2S
SMILES:   s1cc(nc1NC(=O)CN1C=Nc2c(cccc2)C1=O)CN1CCC(CC1)C
InChI:   InChI=1/C20H23N5O2S/c1-14-6-8-24(9-7-14)10-15-12-28-20(22-15)23-18(26)11-25-13-21-17-5-3-2-4-16(17)19(25)27/h2-5,12-14H,6-11H2,1H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -4.74328  SlogP: 3.3957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447233  Sterimol/B1: 2.12995  Sterimol/B2: 3.85064  Sterimol/B3: 4.38698
  Sterimol/B4: 6.82626  Sterimol/L: 20.5267 
 
 Surface and Volume Properties
  Accessible surface: 670.401  Positive charged surface: 453.095  Negative charged surface: 217.306  Volume: 371
  Hydrophobic surface: 516.321  Hydrophilic surface: 154.08
 
 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


MMs01710324
ENAMINE-ZINC06881863