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MMsINC code: MMs00560766

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1cccc1C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21NO3S/c1-18(2,3)13-8-6-12(7-9-13)14(11-16(20)21)19-17(22)15-5-4-10-23-15/h4-10,14H,11H2,1-3H3,(H,19,22)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.982 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -5.00292	SlogP: 4.0869	Reactive groups: 0

Topological Properties
Globularity: 0.079014	Sterimol/B1: 2.28489	Sterimol/B2: 3.52921	Sterimol/B3: 4.89381
Sterimol/B4: 8.10016	Sterimol/L: 16.5941

Surface and Volume Properties
Accessible surface: 585.723	Positive charged surface: 320.196	Negative charged surface: 265.527	Volume: 321.125
Hydrophobic surface: 417.123	Hydrophilic surface: 168.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00560767
CHEMBLOCK-ZINC04600858