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ENAMINE-ZINC03217187

 MMsINC code: MMs01310860
Type: Tautomer
Formula: C20H24N6O3S
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)CN1CCN(CC1)C(OCC)=O)C)cccc2
InChI:   InChI=1/C20H24N6O3S/c1-3-29-20(28)25-10-8-24(9-11-25)13-18(27)22-17-12-14(2)23-26(17)19-21-15-6-4-5-7-16(15)30-19/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.517 g/mol  logS: -4.16972  SlogP: 2.50302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465442  Sterimol/B1: 2.31394  Sterimol/B2: 5.94824  Sterimol/B3: 6.486
  Sterimol/B4: 6.62148  Sterimol/L: 21.722 
 
 Surface and Volume Properties
  Accessible surface: 730.348  Positive charged surface: 492.016  Negative charged surface: 238.332  Volume: 391.625
  Hydrophobic surface: 603.024  Hydrophilic surface: 127.324
 
 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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Parent related molecule:


MMs01310859
ENAMINE-ZINC03217187