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NCID-ZINC05835450

 MMsINC code: MMs02504534
Type: Ionized
Formula: C27H29FNO4S+
SMILES:   S(C)C1=CC=C2C(=CC1=O)C([NH2+]Cc1ccc(F)cc1)CCc1c2c(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C27H28FNO4S/c1-31-23-13-17-7-11-21(29-15-16-5-8-18(28)9-6-16)20-14-22(30)24(34-4)12-10-19(20)25(17)27(33-3)26(23)32-2/h5-6,8-10,12-14,21,29H,7,11,15H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.596 g/mol  logS: -6.77491  SlogP: 4.33567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184395  Sterimol/B1: 3.04606  Sterimol/B2: 3.21655  Sterimol/B3: 7.04119
  Sterimol/B4: 11.9198  Sterimol/L: 17.6613 
 
 Surface and Volume Properties
  Accessible surface: 756.962  Positive charged surface: 512.521  Negative charged surface: 244.442  Volume: 461
  Hydrophobic surface: 649.578  Hydrophilic surface: 107.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02504533
NCID-ZINC05835450