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ASINEX-ZINC00418398

 MMsINC code: MMs00132434
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCO)NC
InChI:   InChI=1/C16H21N3O2S/c1-10-6-12-8-13(9-19(4-5-20)16(22)17-3)15(21)18-14(12)7-11(10)2/h6-8,20H,4-5,9H2,1-3H3,(H,17,22)(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.33146  SlogP: 1.43754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657229  Sterimol/B1: 3.10591  Sterimol/B2: 3.29419  Sterimol/B3: 3.80826
  Sterimol/B4: 6.53579  Sterimol/L: 15.6593 
 
 Surface and Volume Properties
  Accessible surface: 551.808  Positive charged surface: 388.079  Negative charged surface: 163.729  Volume: 306.25
  Hydrophobic surface: 397.961  Hydrophilic surface: 153.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.