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NIH-ZINC04057419

 MMsINC code: MMs02529828
Type: Neutral
Formula: C24H29N3O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCCN(C)c1ccccc1
InChI:   InChI=1/C24H29N3O3S/c1-18-10-7-8-13-21(18)24-26-22(19(2)30-24)16-31(29)17-23(28)25-14-9-15-27(3)20-11-5-4-6-12-20/h4-8,10-13H,9,14-17H2,1-3H3,(H,25,28)/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.58 g/mol  logS: -6.1556  SlogP: 4.11624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318072  Sterimol/B1: 2.47576  Sterimol/B2: 4.80644  Sterimol/B3: 5.34049
  Sterimol/B4: 5.8188  Sterimol/L: 24.5222 
 
 Surface and Volume Properties
  Accessible surface: 793.366  Positive charged surface: 528.406  Negative charged surface: 264.96  Volume: 434.75
  Hydrophobic surface: 690.816  Hydrophilic surface: 102.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.