MMsINC Database Search


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MMsINC code: MMs02553797

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

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

InChI:

InChI=1/C16H17NO5S/c1-9-6-11(3)15(7-10(9)2)23(21,22)17-12-4-5-14(18)13(8-12)16(19)20/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)=69.3089 kcal/mol

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

Topological Properties
Globularity: 0.341928	Sterimol/B1: 3.1962	Sterimol/B2: 3.40252	Sterimol/B3: 5.9667
Sterimol/B4: 6.8402	Sterimol/L: 12.7055

Surface and Volume Properties
Accessible surface: 536.05	Positive charged surface: 299.191	Negative charged surface: 236.859	Volume: 294.125
Hydrophobic surface: 330.938	Hydrophilic surface: 205.112

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

MMs02553798
OTAVA-ZINC00073671