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MMsINC code: MMs01285433

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(CCC(NC(=O)COc1c2c(ccc1)cccc2)C(O)=O)C

InChI:

InChI=1/C17H19NO4S/c1-23-10-9-14(17(20)21)18-16(19)11-22-15-8-4-6-12-5-2-3-7-13(12)15/h2-8,14H,9-11H2,1H3,(H,18,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4247 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.6752	SlogP: 2.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0823449	Sterimol/B1: 2.11333	Sterimol/B2: 2.71318	Sterimol/B3: 5.28206
Sterimol/B4: 8.72371	Sterimol/L: 16.9709

Surface and Volume Properties
Accessible surface: 604.821	Positive charged surface: 341.035	Negative charged surface: 253.996	Volume: 313.75
Hydrophobic surface: 436.443	Hydrophilic surface: 168.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01285434
ENAMINE-ZINC02679873