MMsINC Database Search


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MMsINC code: MMs01283987

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1O)C(C)(C)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H21NO4S/c1-12(20)13-6-5-7-15(10-13)24(22,23)19-16-11-14(18(2,3)4)8-9-17(16)21/h5-11,19,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8858 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -5.01662	SlogP: 3.6931	Reactive groups: 0

Topological Properties
Globularity: 0.237097	Sterimol/B1: 2.46332	Sterimol/B2: 4.07468	Sterimol/B3: 5.10479
Sterimol/B4: 8.79348	Sterimol/L: 12.7179

Surface and Volume Properties
Accessible surface: 546.343	Positive charged surface: 314.072	Negative charged surface: 232.272	Volume: 320.625
Hydrophobic surface: 361.861	Hydrophilic surface: 184.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.