MMsINC Database Search


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MMsINC code: MMs01978263

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C18H20N2O3S/c1-20(13-14-5-3-2-4-6-14)24(22,23)17-11-9-16(10-12-17)19-18(21)15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9356 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.57729	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0702131	Sterimol/B1: 2.58217	Sterimol/B2: 2.62654	Sterimol/B3: 5.09306
Sterimol/B4: 6.03784	Sterimol/L: 18.6357

Surface and Volume Properties
Accessible surface: 595.12	Positive charged surface: 356.711	Negative charged surface: 238.409	Volume: 325
Hydrophobic surface: 462.105	Hydrophilic surface: 133.015

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.