MMsINC Database Search


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MMsINC code: MMs02419117

Type: Neutral
Formula: C₁₇H₁₇NO₆S

SMILES:

S(=O)(=O)(N(CCC(O)=O)c1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO6S/c1-12-6-8-13(9-7-12)25(23,24)18(11-10-16(19)20)15-5-3-2-4-14(15)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1285 kcal/mol

Physical Properties
Molecular Weight: 363.39 g/mol	logS: -3.44338	SlogP: 2.36322	Reactive groups: 0

Topological Properties
Globularity: 0.135766	Sterimol/B1: 3.50818	Sterimol/B2: 4.38899	Sterimol/B3: 5.94095
Sterimol/B4: 5.97984	Sterimol/L: 14.2

Surface and Volume Properties
Accessible surface: 565.539	Positive charged surface: 308.537	Negative charged surface: 257.002	Volume: 315.5
Hydrophobic surface: 361.148	Hydrophilic surface: 204.391

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02419118
NCID-ZINC04962409