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COMGENEX-ZINC06688225

 MMsINC code: MMs01183107
Type: Tautomer
Formula: C20H22N4O3S
SMILES:   s1ccnc1CN(C(=O)c1ncoc1-c1ccccc1)CCN1CCOCC1
InChI:   InChI=1/C20H22N4O3S/c25-20(18-19(27-15-22-18)16-4-2-1-3-5-16)24(14-17-21-6-13-28-17)8-7-23-9-11-26-12-10-23/h1-6,13,15H,7-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.44637  SlogP: 3.0391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138628  Sterimol/B1: 2.44052  Sterimol/B2: 3.1485  Sterimol/B3: 5.21286
  Sterimol/B4: 11.0489  Sterimol/L: 15.2136 
 
 Surface and Volume Properties
  Accessible surface: 645.453  Positive charged surface: 477.76  Negative charged surface: 167.692  Volume: 368.25
  Hydrophobic surface: 561.562  Hydrophilic surface: 83.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01183106
COMGENEX-ZINC06688225