MMsINC Database Search


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MMsINC code: MMs01635446

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-14-3-7-16(8-4-14)13-19-18(21)11-12-20-24(22,23)17-9-5-15(2)6-10-17/h3-10,20H,11-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6989 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.99309	SlogP: 2.55464	Reactive groups: 0

Topological Properties
Globularity: 0.0446194	Sterimol/B1: 2.74196	Sterimol/B2: 4.38218	Sterimol/B3: 4.40327
Sterimol/B4: 5.52933	Sterimol/L: 20.1875

Surface and Volume Properties
Accessible surface: 643.585	Positive charged surface: 373.692	Negative charged surface: 269.893	Volume: 332.375
Hydrophobic surface: 508.542	Hydrophilic surface: 135.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.