MMsINC Database Search


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MMsINC code: MMs02706915

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H16N2O3S/c1-24(22,23)20-15-11-9-14(10-12-15)18(21)19-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.336 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.07073	SlogP: 3.4636	Reactive groups: 0

Topological Properties
Globularity: 0.0400326	Sterimol/B1: 2.18707	Sterimol/B2: 4.71845	Sterimol/B3: 4.91826
Sterimol/B4: 5.30675	Sterimol/L: 17.2996

Surface and Volume Properties
Accessible surface: 570.174	Positive charged surface: 284.621	Negative charged surface: 275.172	Volume: 308.125
Hydrophobic surface: 445.068	Hydrophilic surface: 125.106

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.