MMsINC Database Search


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MMsINC code: MMs02553876

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H21NO4S/c1-13(2)14-8-10-16(11-9-14)24(22,23)19-17(12-18(20)21)15-6-4-3-5-7-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5111 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -4.37288	SlogP: 3.3998	Reactive groups: 0

Topological Properties
Globularity: 0.138291	Sterimol/B1: 3.0743	Sterimol/B2: 4.07762	Sterimol/B3: 4.83925
Sterimol/B4: 6.76337	Sterimol/L: 15.9904

Surface and Volume Properties
Accessible surface: 571.999	Positive charged surface: 341.346	Negative charged surface: 230.653	Volume: 325
Hydrophobic surface: 396.935	Hydrophilic surface: 175.064

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

MMs02553877
OTAVA-ZINC00078898