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ANALYTICONDISCOVERY-ZINC03841049

 MMsINC code: MMs00027870
Type: Neutral
Formula: C25H32N2O3S
SMILES:   s1c2c(nc1-c1ccccc1)C(CC(=O)NC1CC1)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C25H32N2O3S/c1-24-11-10-20(29)25(2,14-28)19(24)13-18-22(17(24)12-21(30)26-16-8-9-16)27-23(31-18)15-6-4-3-5-7-15/h3-7,16-17,19-20,28-29H,8-14H2,1-2H3,(H,26,30)/t17-,19+,20-,24+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=203.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.608 g/mol  logS: -5.03962  SlogP: 3.89427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644016  Sterimol/B1: 2.27302  Sterimol/B2: 5.04456  Sterimol/B3: 6.10781
  Sterimol/B4: 7.20762  Sterimol/L: 16.4949 
 
 Surface and Volume Properties
  Accessible surface: 664.123  Positive charged surface: 434.242  Negative charged surface: 229.882  Volume: 424.125
  Hydrophobic surface: 478.811  Hydrophilic surface: 185.312
 
 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.