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CHEMDIV-ZINC06806343

 MMsINC code: MMs01033667
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCCN1CCCCC1
InChI:   InChI=1/C20H28N4O2S/c25-19(21-7-4-10-23-8-2-1-3-9-23)16-5-6-17-18(15-16)27-20(22-17)24-11-13-26-14-12-24/h5-6,15H,1-4,7-14H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -3.89056  SlogP: 2.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163568  Sterimol/B1: 2.76039  Sterimol/B2: 3.60864  Sterimol/B3: 3.84339
  Sterimol/B4: 4.96663  Sterimol/L: 22.3465 
 
 Surface and Volume Properties
  Accessible surface: 692.491  Positive charged surface: 528.264  Negative charged surface: 164.227  Volume: 373.25
  Hydrophobic surface: 600.754  Hydrophilic surface: 91.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01033668
CHEMDIV-ZINC06806343