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ENAMINE-ZINC06653024

 MMsINC code: MMs01693384
Type: Neutral
Formula: C21H30N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccccc1C(OC)=O
InChI:   InChI=1/C21H30N2O5S/c1-15-7-3-5-9-18(15)22-20(24)16-11-13-23(14-12-16)29(26,27)19-10-6-4-8-17(19)21(25)28-2/h4,6,8,10,15-16,18H,3,5,7,9,11-14H2,1-2H3,(H,22,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.546 g/mol  logS: -3.83451  SlogP: 2.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373221  Sterimol/B1: 3.31013  Sterimol/B2: 3.75021  Sterimol/B3: 3.85778
  Sterimol/B4: 7.08831  Sterimol/L: 20.1152 
 
 Surface and Volume Properties
  Accessible surface: 684.607  Positive charged surface: 489.061  Negative charged surface: 195.546  Volume: 396.5
  Hydrophobic surface: 573.52  Hydrophilic surface: 111.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.