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ASINEX-ZINC00807144

 MMsINC code: MMs00173290
Type: Neutral
Formula: C18H21N5OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C18H21N5OS/c1-11-7-12(2)9-23(8-11)15(24)10-25-18-20-17-16(21-22-18)13-5-3-4-6-14(13)19-17/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,22)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.466 g/mol  logS: -5.99785  SlogP: 3.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249673  Sterimol/B1: 2.13805  Sterimol/B2: 2.70146  Sterimol/B3: 4.89169
  Sterimol/B4: 5.95072  Sterimol/L: 19.8645 
 
 Surface and Volume Properties
  Accessible surface: 609.37  Positive charged surface: 373.109  Negative charged surface: 230.298  Volume: 331.875
  Hydrophobic surface: 412.595  Hydrophilic surface: 196.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.