MMsINC Database Search


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MMsINC code: MMs01462496

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C18H21NO4S/c1-12-6-7-13(2)17(14(12)3)23-18(20)15-8-10-16(11-9-15)24(21,22)19(4)5/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9891 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -4.20736	SlogP: 3.08136	Reactive groups: 0

Topological Properties
Globularity: 0.0651277	Sterimol/B1: 2.17524	Sterimol/B2: 3.74908	Sterimol/B3: 3.79949
Sterimol/B4: 7.39866	Sterimol/L: 16.6844

Surface and Volume Properties
Accessible surface: 597.131	Positive charged surface: 368.093	Negative charged surface: 229.038	Volume: 327.75
Hydrophobic surface: 521.795	Hydrophilic surface: 75.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.