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CHEMDIV-ZINC06806323

 MMsINC code: MMs01033646
Type: Neutral
Formula: C19H26N4O3S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C19H26N4O3S/c24-18(20-4-1-5-22-6-10-25-11-7-22)15-2-3-16-17(14-15)27-19(21-16)23-8-12-26-13-9-23/h2-3,14H,1,4-13H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -3.42789  SlogP: 1.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164911  Sterimol/B1: 2.63015  Sterimol/B2: 3.66229  Sterimol/B3: 3.77004
  Sterimol/B4: 4.95151  Sterimol/L: 22.3846 
 
 Surface and Volume Properties
  Accessible surface: 682.954  Positive charged surface: 530.297  Negative charged surface: 152.658  Volume: 366.75
  Hydrophobic surface: 577.838  Hydrophilic surface: 105.116
 
 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


MMs01033647
CHEMDIV-ZINC06806323