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PUBCHEM-ZINC01368705

 MMsINC code: MMs02800128
Type: Neutral
Formula: C19H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccccc1
InChI:   InChI=1/C19H28N2O3S/c1-15-7-5-6-10-18(15)20-19(22)16-11-13-21(14-12-16)25(23,24)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H,20,22)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -3.45278  SlogP: 2.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835963  Sterimol/B1: 2.4172  Sterimol/B2: 2.49206  Sterimol/B3: 5.83654
  Sterimol/B4: 6.14005  Sterimol/L: 17.5066 
 
 Surface and Volume Properties
  Accessible surface: 612.336  Positive charged surface: 402.129  Negative charged surface: 210.206  Volume: 352.375
  Hydrophobic surface: 518.132  Hydrophilic surface: 94.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.