MMsINC Database Search


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MMsINC code: MMs00369101

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1725 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.98128	SlogP: 3.03182	Reactive groups: 0

Topological Properties
Globularity: 0.0580193	Sterimol/B1: 2.23161	Sterimol/B2: 4.09988	Sterimol/B3: 4.48222
Sterimol/B4: 6.74117	Sterimol/L: 17.6435

Surface and Volume Properties
Accessible surface: 590.955	Positive charged surface: 350.105	Negative charged surface: 240.849	Volume: 322
Hydrophobic surface: 503.113	Hydrophilic surface: 87.842

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.