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AURORAFEINCHEMIE-ZINC06744845

 MMsINC code: MMs00480928
Type: Ionized
Formula: C19H31NO4S
SMILES:   S1(=O)(=O)CC([NH2+]Cc2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)C([O-])C
1
InChI:   InChI=1/C19H30NO4S/c1-18(2,3)13-7-12(8-14(17(13)22)19(4,5)6)9-20-15-10-25(23,24)11-16(15)21/h7-8,15-16,20,22H,9-11H2,1-6H3/q-1/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.526 g/mol  logS: -4.28029  SlogP: 1.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103984  Sterimol/B1: 2.26872  Sterimol/B2: 3.57597  Sterimol/B3: 3.76796
  Sterimol/B4: 9.99746  Sterimol/L: 15.0939 
 
 Surface and Volume Properties
  Accessible surface: 627.614  Positive charged surface: 407.74  Negative charged surface: 219.874  Volume: 364.875
  Hydrophobic surface: 412.968  Hydrophilic surface: 214.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs00480927
AURORAFEINCHEMIE-ZINC06744845