MMsINC Database Search


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MMsINC code: MMs02121936

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

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

InChI:

InChI=1/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/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)=28.3394 kcal/mol

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

Topological Properties
Globularity: 0.104172	Sterimol/B1: 2.39527	Sterimol/B2: 4.11864	Sterimol/B3: 4.5664
Sterimol/B4: 7.11272	Sterimol/L: 16.4459

Surface and Volume Properties
Accessible surface: 580.699	Positive charged surface: 345.529	Negative charged surface: 235.169	Volume: 324.375
Hydrophobic surface: 400.368	Hydrophilic surface: 180.331

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

MMs02121937
KEYORGANICS-ZINC04089501