MMsINC Database Search


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MMsINC code: MMs00400502

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.725 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.04004	SlogP: 2.58842	Reactive groups: 0

Topological Properties
Globularity: 0.0811613	Sterimol/B1: 2.06131	Sterimol/B2: 3.00697	Sterimol/B3: 4.57103
Sterimol/B4: 10.2497	Sterimol/L: 15.7544

Surface and Volume Properties
Accessible surface: 596.617	Positive charged surface: 367.271	Negative charged surface: 229.347	Volume: 331.875
Hydrophobic surface: 490.465	Hydrophilic surface: 106.152

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.