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ENAMINE-ZINC06552622

 MMsINC code: MMs01672440
Type: Neutral
Formula: C24H22N2O3S
SMILES:   s1cccc1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C24H22N2O3S/c27-21(25-16-10-11-16)14-29-24(28)22-18-7-1-2-9-20(18)26-23-15(5-3-8-19(22)23)13-17-6-4-12-30-17/h1-2,4,6-7,9,12-13,16H,3,5,8,10-11,14H2,(H,25,27)/b15-13+

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Potential Energy
Epot(MMFF94)=130.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.87757  SlogP: 4.60857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447907  Sterimol/B1: 2.7938  Sterimol/B2: 3.34782  Sterimol/B3: 4.23649
  Sterimol/B4: 10.1574  Sterimol/L: 20.4088 
 
 Surface and Volume Properties
  Accessible surface: 707.12  Positive charged surface: 405.362  Negative charged surface: 296.534  Volume: 395.875
  Hydrophobic surface: 565.201  Hydrophilic surface: 141.919
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.