MMsINC Database Search


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MMsINC code: MMs03177756

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H21NO3S/c1-4-21-17-11-10-16(12-13(17)2)22(19,20)18-14(3)15-8-6-5-7-9-15/h5-12,14,18H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4552 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.85603	SlogP: 3.52872	Reactive groups: 0

Topological Properties
Globularity: 0.171181	Sterimol/B1: 4.13349	Sterimol/B2: 4.47258	Sterimol/B3: 4.50725
Sterimol/B4: 6.87014	Sterimol/L: 14.3882

Surface and Volume Properties
Accessible surface: 576.951	Positive charged surface: 338.695	Negative charged surface: 238.256	Volume: 308.25
Hydrophobic surface: 463.025	Hydrophilic surface: 113.926

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.