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ASINEX-ZINC01368024

 MMsINC code: MMs00249761
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N1CCc3c(C1)cccc3)NC2=O
InChI:   InChI=1/C21H21N3O2S2/c25-17(24-10-9-13-5-1-2-6-14(13)11-24)12-27-21-22-19(26)18-15-7-3-4-8-16(15)28-20(18)23-21/h1-2,5-6H,3-4,7-12H2,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -6.31146  SlogP: 3.94221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242447  Sterimol/B1: 2.10372  Sterimol/B2: 3.03819  Sterimol/B3: 4.41065
  Sterimol/B4: 7.95551  Sterimol/L: 18.6786 
 
 Surface and Volume Properties
  Accessible surface: 659.511  Positive charged surface: 410.993  Negative charged surface: 248.518  Volume: 372.125
  Hydrophobic surface: 514.176  Hydrophilic surface: 145.335
 
 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.