MMsINC Database Search


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MMsINC code: MMs02520956

Type: Neutral
Formula: C₁₈H₂₃NO₄S

SMILES:

S(=O)(=O)(CC(O)COc1ccc(cc1)C(C)(C)C)c1ncccc1

InChI:

InChI=1/C18H23NO4S/c1-18(2,3)14-7-9-16(10-8-14)23-12-15(20)13-24(21,22)17-6-4-5-11-19-17/h4-11,15,20H,12-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.432 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -4.24045	SlogP: 2.5927	Reactive groups: 0

Topological Properties
Globularity: 0.0412029	Sterimol/B1: 2.43203	Sterimol/B2: 4.16168	Sterimol/B3: 4.32172
Sterimol/B4: 4.84895	Sterimol/L: 18.9976

Surface and Volume Properties
Accessible surface: 623.597	Positive charged surface: 382.118	Negative charged surface: 241.479	Volume: 330.375
Hydrophobic surface: 457.939	Hydrophilic surface: 165.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.