MMsINC Database Search


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MMsINC code: MMs01752810

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(N1C(OCC1(C)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-14-9-11-16(12-10-14)23(20,21)19-17(22-13-18(19,2)3)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9613 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.36689	SlogP: 3.58882	Reactive groups: 0

Topological Properties
Globularity: 0.168888	Sterimol/B1: 3.18199	Sterimol/B2: 3.25701	Sterimol/B3: 5.06793
Sterimol/B4: 8.07538	Sterimol/L: 12.7088

Surface and Volume Properties
Accessible surface: 497.338	Positive charged surface: 292.675	Negative charged surface: 204.663	Volume: 310.625
Hydrophobic surface: 406.756	Hydrophilic surface: 90.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.