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ASINEX-ZINC00098325

 MMsINC code: MMs00074411
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCc1occc1)C2=O
InChI:   InChI=1/C17H17N3O3S/c21-14(18-8-11-4-3-7-23-11)9-20-10-19-16-15(17(20)22)12-5-1-2-6-13(12)24-16/h3-4,7,10H,1-2,5-6,8-9H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.7276  SlogP: 2.91824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321646  Sterimol/B1: 3.26736  Sterimol/B2: 3.29925  Sterimol/B3: 3.88447
  Sterimol/B4: 5.57481  Sterimol/L: 18.6557 
 
 Surface and Volume Properties
  Accessible surface: 589.1  Positive charged surface: 363.546  Negative charged surface: 225.554  Volume: 309.75
  Hydrophobic surface: 461.717  Hydrophilic surface: 127.383
 
 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.