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COMGENEX-ZINC04782126

 MMsINC code: MMs01160599
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCCC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O2S/c1-14(2)10-11-21-20(24)18-13-17(19-5-4-12-26-19)22-23(18)15-6-8-16(25-3)9-7-15/h4-9,12-14H,10-11H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.46537  SlogP: 4.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350927  Sterimol/B1: 2.42424  Sterimol/B2: 3.81107  Sterimol/B3: 7.48648
  Sterimol/B4: 9.15119  Sterimol/L: 16.4495 
 
 Surface and Volume Properties
  Accessible surface: 668.191  Positive charged surface: 417.592  Negative charged surface: 250.598  Volume: 361.125
  Hydrophobic surface: 568.059  Hydrophilic surface: 100.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.