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IBS-ZINC05461056

 MMsINC code: MMs01950698
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C21H25N3O2S/c1-15-10-16(2)13-24(12-15)27(25,26)19-8-4-7-18(11-19)20-14-23-9-5-6-17(3)21(23)22-20/h4-9,11,14-16H,10,12-13H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6559 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: 0.0503208  Sterimol/B1: 2.27396  Sterimol/B2: 3.8396  Sterimol/B3: 3.92851
  Sterimol/B4: 9.21048  Sterimol/L: 18.303 
 
 Surface and Volume Properties
  Accessible surface: 648.684  Positive charged surface: 395.578  Negative charged surface: 253.106  Volume: 370.125
  Hydrophobic surface: 541.706  Hydrophilic surface: 106.978
 
 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.