MMsINC Database Search


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MMsINC code: MMs00974875

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1c(noc1C)C

InChI:

InChI=1/C18H18N2O3S/c1-13-18(14(2)23-19-13)24(21,22)20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8472 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.03179	SlogP: 3.45484	Reactive groups: 0

Topological Properties
Globularity: 0.35514	Sterimol/B1: 2.88253	Sterimol/B2: 4.09617	Sterimol/B3: 5.7619
Sterimol/B4: 7.61069	Sterimol/L: 13.6923

Surface and Volume Properties
Accessible surface: 529.811	Positive charged surface: 266.143	Negative charged surface: 263.668	Volume: 314.375
Hydrophobic surface: 444.813	Hydrophilic surface: 84.998

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.