MMsINC Database Search


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MMsINC code: MMs00108303

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC(C)C)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1423 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.86689	SlogP: 3.0574	Reactive groups: 0

Topological Properties
Globularity: 0.120107	Sterimol/B1: 3.21967	Sterimol/B2: 4.42189	Sterimol/B3: 4.60458
Sterimol/B4: 6.20614	Sterimol/L: 15.3325

Surface and Volume Properties
Accessible surface: 591.11	Positive charged surface: 334.142	Negative charged surface: 256.968	Volume: 331.625
Hydrophobic surface: 444.099	Hydrophilic surface: 147.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.