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ASINEX-ZINC02453632

 MMsINC code: MMs00271614
Type: Neutral
Formula: C20H23N3O2S2
SMILES:   s1c2N=C(SCC(=O)Nc3c(cccc3C)C)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O2S2/c1-6-23-19(25)16-13(4)14(5)27-18(16)22-20(23)26-10-15(24)21-17-11(2)8-7-9-12(17)3/h7-9H,6,10H2,1-5H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.555 g/mol  logS: -6.21675  SlogP: 4.81688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571942  Sterimol/B1: 2.51673  Sterimol/B2: 2.55246  Sterimol/B3: 6.12723
  Sterimol/B4: 9.11086  Sterimol/L: 18.923 
 
 Surface and Volume Properties
  Accessible surface: 668.703  Positive charged surface: 398.543  Negative charged surface: 270.16  Volume: 376.75
  Hydrophobic surface: 567.312  Hydrophilic surface: 101.391
 
 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.