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CHEMDIV-ZINC04661004

 MMsINC code: MMs00940305
Type: Neutral
Formula: C21H31FN2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1cc(C(=O)NC2CCCC(C)C2C)c(F)cc1
InChI:   InChI=1/C21H31FN2O3S/c1-14-9-11-24(12-10-14)28(26,27)17-7-8-19(22)18(13-17)21(25)23-20-6-4-5-15(2)16(20)3/h7-8,13-16,20H,4-6,9-12H2,1-3H3,(H,23,25)/t15-,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.554 g/mol  logS: -5.19705  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724704  Sterimol/B1: 2.38314  Sterimol/B2: 3.66845  Sterimol/B3: 4.87727
  Sterimol/B4: 9.65644  Sterimol/L: 17.1751 
 
 Surface and Volume Properties
  Accessible surface: 662.791  Positive charged surface: 435.739  Negative charged surface: 227.052  Volume: 387.5
  Hydrophobic surface: 523.112  Hydrophilic surface: 139.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.