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ANALYTICONDISCOVERY-ZINC04222533

 MMsINC code: MMs00030989
Type: Neutral
Formula: C28H39N3O4S
SMILES:   s1c2c(nc1-c1ccccc1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)C
C1)C
InChI:   InChI=1/C28H39N3O4S/c1-27-9-8-23(33)28(2,18-32)22(27)17-21-25(30-26(36-21)19-6-4-3-5-7-19)20(27)16-24(34)29-10-11-31-12-14-35-15-13-31/h3-7,20,22-23,32-33H,8-18H2,1-2H3,(H,29,34)/t20-,22+,23-,27+,28+/m1/s1

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Potential Energy
Epot(MMFF94)=231.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.703 g/mol  logS: -4.67661  SlogP: 3.06407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414862  Sterimol/B1: 2.23694  Sterimol/B2: 4.6781  Sterimol/B3: 5.06348
  Sterimol/B4: 9.13744  Sterimol/L: 19.0983 
 
 Surface and Volume Properties
  Accessible surface: 761.814  Positive charged surface: 548.693  Negative charged surface: 213.121  Volume: 490.625
  Hydrophobic surface: 596.117  Hydrophilic surface: 165.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00030990
ANALYTICONDISCOVERY-ZINC04222533