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PUBCHEM-ZINC06023732

 MMsINC code: MMs03498683
Type: Neutral
Formula: C23H30N4O4S
SMILES:   S(=O)(=O)(N(C(CC(C)C)C(OCC)=O)C)c1ccc(cc1)Cn1c2c(nc1C)cncc2
InChI:   InChI=1/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.583 g/mol  logS: -4.409  SlogP: 3.65272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709688  Sterimol/B1: 3.04235  Sterimol/B2: 5.04689  Sterimol/B3: 5.34666
  Sterimol/B4: 5.69501  Sterimol/L: 20.342 
 
 Surface and Volume Properties
  Accessible surface: 736.082  Positive charged surface: 495.645  Negative charged surface: 240.437  Volume: 434.875
  Hydrophobic surface: 549.35  Hydrophilic surface: 186.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.