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ASINEX-ZINC00879785

 MMsINC code: MMs00205376
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)NCC(C)C
InChI:   InChI=1/C21H29N3O2S/c1-14(2)12-22-21(27)24(17-6-4-5-7-17)13-16-10-15-8-9-18(26-3)11-19(15)23-20(16)25/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,27)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.32321  SlogP: 3.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961384  Sterimol/B1: 2.42902  Sterimol/B2: 2.86944  Sterimol/B3: 5.76848
  Sterimol/B4: 8.5756  Sterimol/L: 17.8965 
 
 Surface and Volume Properties
  Accessible surface: 640.624  Positive charged surface: 442.967  Negative charged surface: 197.657  Volume: 380.125
  Hydrophobic surface: 488.784  Hydrophilic surface: 151.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.