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PUBCHEM-ZINC02493567

 MMsINC code: MMs02889435
Type: Neutral
Formula: C23H24N4O5S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCCC(=O)Nc1cc3OCCOc3cc1)C2=O
InChI:   InChI=1/C23H24N4O5S/c28-19(26-14-5-6-16-17(11-14)32-10-9-31-16)7-8-24-20(29)12-27-13-25-22-21(23(27)30)15-3-1-2-4-18(15)33-22/h5-6,11,13H,1-4,7-10,12H2,(H,24,29)(H,26,28)

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Potential Energy
Epot(MMFF94)=80.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.534 g/mol  logS: -5.33608  SlogP: 2.65864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242154  Sterimol/B1: 3.26734  Sterimol/B2: 3.40492  Sterimol/B3: 4.66532
  Sterimol/B4: 6.21777  Sterimol/L: 24.0041 
 
 Surface and Volume Properties
  Accessible surface: 759.002  Positive charged surface: 540.028  Negative charged surface: 218.974  Volume: 414.5
  Hydrophobic surface: 588.228  Hydrophilic surface: 170.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.