MMsINC Database Search


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MMsINC code: MMs01360029

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C)c1ccccc1)CC(=O)N)c1cc(ccc1C)C

InChI:

InChI=1/C18H22N2O3S/c1-13-9-10-14(2)17(11-13)24(22,23)20(12-18(19)21)15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7414 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.3065	SlogP: 2.63614	Reactive groups: 0

Topological Properties
Globularity: 0.165963	Sterimol/B1: 2.16926	Sterimol/B2: 3.69928	Sterimol/B3: 4.82037
Sterimol/B4: 9.58715	Sterimol/L: 13.8982

Surface and Volume Properties
Accessible surface: 549.478	Positive charged surface: 327.783	Negative charged surface: 221.695	Volume: 324.25
Hydrophobic surface: 419.775	Hydrophilic surface: 129.703

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.