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NIH-ZINC04410744

 MMsINC code: MMs02535616
Type: Neutral
Formula: C24H33N5O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)NC1CCCC
C1
InChI:   InChI=1/C24H33N5O4S/c30-24(25-20-8-2-1-3-9-20)28-14-6-7-19(17-28)23-26-22(27-33-23)18-10-12-21(13-11-18)34(31,32)29-15-4-5-16-29/h10-13,19-20H,1-9,14-17H2,(H,25,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.625 g/mol  logS: -5.49058  SlogP: 3.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340382  Sterimol/B1: 2.44372  Sterimol/B2: 4.0121  Sterimol/B3: 5.13142
  Sterimol/B4: 7.43576  Sterimol/L: 22.3312 
 
 Surface and Volume Properties
  Accessible surface: 801.728  Positive charged surface: 562.13  Negative charged surface: 239.598  Volume: 453.25
  Hydrophobic surface: 664.759  Hydrophilic surface: 136.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.