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CHEMDIV-ZINC04730821

 MMsINC code: MMs00945188
Type: Neutral
Formula: C19H30N2O4S
SMILES:   S(=O)(=O)(NC(CC)C(=O)NC1CCCC(C)C1C)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N2O4S/c1-5-17(19(22)20-18-8-6-7-13(2)14(18)3)21-26(23,24)16-11-9-15(25-4)10-12-16/h9-14,17-18,21H,5-8H2,1-4H3,(H,20,22)/t13-,14-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -4.16292  SlogP: 2.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11331  Sterimol/B1: 2.57082  Sterimol/B2: 3.52727  Sterimol/B3: 6.59712
  Sterimol/B4: 6.88558  Sterimol/L: 17.4995 
 
 Surface and Volume Properties
  Accessible surface: 639.227  Positive charged surface: 431.503  Negative charged surface: 207.723  Volume: 368.5
  Hydrophobic surface: 480.164  Hydrophilic surface: 159.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.