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ANALYTICONDISCOVERY-ZINC03841035

 MMsINC code: MMs00027858
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(nc1C)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C24H32N2O3S/c1-15-26-22-17(11-21(29)25-13-16-7-5-4-6-8-16)23(2)10-9-20(28)24(3,14-27)19(23)12-18(22)30-15/h4-8,17,19-20,27-28H,9-14H2,1-3H3,(H,25,29)/t17-,19+,20-,23+,24+/m1/s1

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Potential Energy
Epot(MMFF94)=183.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -3.56177  SlogP: 3.83989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703509  Sterimol/B1: 2.26519  Sterimol/B2: 3.36874  Sterimol/B3: 4.1655
  Sterimol/B4: 9.8229  Sterimol/L: 18.0654 
 
 Surface and Volume Properties
  Accessible surface: 678.255  Positive charged surface: 446.067  Negative charged surface: 232.188  Volume: 412.75
  Hydrophobic surface: 529.907  Hydrophilic surface: 148.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.