MMsINC Database Search


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MMsINC code: MMs02374127

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)NCCc1cc(O)c(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O5S/c1-11-2-5-13(6-3-11)24(22,23)18-16(21)17-9-8-12-4-7-14(19)15(20)10-12/h2-7,10,19-20H,8-9H2,1H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.77803 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -3.23067	SlogP: 1.63679	Reactive groups: 0

Topological Properties
Globularity: 0.0588739	Sterimol/B1: 2.19313	Sterimol/B2: 3.41178	Sterimol/B3: 3.6406
Sterimol/B4: 8.23395	Sterimol/L: 17.089

Surface and Volume Properties
Accessible surface: 603.256	Positive charged surface: 351.151	Negative charged surface: 252.106	Volume: 308.25
Hydrophobic surface: 383.499	Hydrophilic surface: 219.757

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.