MMsINC Database Search


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MMsINC code: MMs02919123

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(C)c1cc(C)c(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H21NO3S/c1-12-5-6-15(11-13(12)2)14(3)18-22(19,20)17-9-7-16(21-4)8-10-17/h5-11,14,18H,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7496 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.31619	SlogP: 3.44704	Reactive groups: 0

Topological Properties
Globularity: 0.0619769	Sterimol/B1: 2.74704	Sterimol/B2: 4.4788	Sterimol/B3: 4.65476
Sterimol/B4: 5.20529	Sterimol/L: 16.9101

Surface and Volume Properties
Accessible surface: 567.296	Positive charged surface: 336.122	Negative charged surface: 231.174	Volume: 307.5
Hydrophobic surface: 465.356	Hydrophilic surface: 101.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.