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ASINEX-ZINC02397328

 MMsINC code: MMs00270850
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)CCNC(=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H24N4O3S/c25-18(19(26)22-15-16-5-2-1-3-6-16)21-8-9-23-10-12-24(13-11-23)20(27)17-7-4-14-28-17/h1-7,14H,8-13,15H2,(H,21,25)(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -3.39146  SlogP: 1.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292395  Sterimol/B1: 2.81652  Sterimol/B2: 4.31277  Sterimol/B3: 4.39131
  Sterimol/B4: 6.5742  Sterimol/L: 21.148 
 
 Surface and Volume Properties
  Accessible surface: 701.253  Positive charged surface: 440.698  Negative charged surface: 260.555  Volume: 377.75
  Hydrophobic surface: 556.288  Hydrophilic surface: 144.965
 
 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


MMs00270851
ASINEX-ZINC02397328