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IBS-ZINC06244500

 MMsINC code: MMs01957385
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1
InChI:   InChI=1/C21H25N3O2S/c1-15-7-8-21-22-20(14-23(21)11-15)18-5-4-6-19(10-18)27(25,26)24-12-16(2)9-17(3)13-24/h4-8,10-11,14,16-17H,9,12-13H2,1-3H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.0991  SlogP: 4.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367484  Sterimol/B1: 3.16666  Sterimol/B2: 4.36306  Sterimol/B3: 4.50012
  Sterimol/B4: 7.1379  Sterimol/L: 18.7342 
 
 Surface and Volume Properties
  Accessible surface: 641.938  Positive charged surface: 390.488  Negative charged surface: 251.45  Volume: 366.875
  Hydrophobic surface: 530.254  Hydrophilic surface: 111.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.