MMsINC Database Search


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MMsINC code: MMs02582053

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C16H17NO5S/c1-9-6-11(3)15(7-10(9)2)23(21,22)17-12-4-5-13(16(19)20)14(18)8-12/h4-8,17-18H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0665 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.76248	SlogP: 2.81646	Reactive groups: 0

Topological Properties
Globularity: 0.251797	Sterimol/B1: 2.7608	Sterimol/B2: 3.07413	Sterimol/B3: 6.23949
Sterimol/B4: 6.69381	Sterimol/L: 13.0982

Surface and Volume Properties
Accessible surface: 535.511	Positive charged surface: 301.007	Negative charged surface: 234.504	Volume: 292.625
Hydrophobic surface: 330.889	Hydrophilic surface: 204.622

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

MMs02582054
OTAVA-ZINC03855816