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CHEMDIV-ZINC02913074

 MMsINC code: MMs00889764
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1cccc1C(=O)NCC(=O)NCCN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H26N4O2S/c25-19(15-22-20(26)18-7-4-14-27-18)21-8-9-23-10-12-24(13-11-23)16-17-5-2-1-3-6-17/h1-7,14H,8-13,15-16H2,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=90.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -3.22277  SlogP: 1.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293872  Sterimol/B1: 2.61407  Sterimol/B2: 2.81537  Sterimol/B3: 4.51958
  Sterimol/B4: 7.97067  Sterimol/L: 22.1087 
 
 Surface and Volume Properties
  Accessible surface: 704.996  Positive charged surface: 456.363  Negative charged surface: 248.633  Volume: 374.125
  Hydrophobic surface: 594.977  Hydrophilic surface: 110.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00889765
CHEMDIV-ZINC02913074