MMsINC Database Search


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MMsINC code: MMs02900711

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(cc1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C16H14N2O2S/c17-14-6-9-16(10-7-14)21(19,20)18-15-8-5-12-3-1-2-4-13(12)11-15/h1-11,18H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3217 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.64548	SlogP: 3.2228	Reactive groups: 0

Topological Properties
Globularity: 0.204628	Sterimol/B1: 3.35939	Sterimol/B2: 3.76591	Sterimol/B3: 4.35903
Sterimol/B4: 6.63739	Sterimol/L: 12.7745

Surface and Volume Properties
Accessible surface: 505.151	Positive charged surface: 271.465	Negative charged surface: 225.057	Volume: 272
Hydrophobic surface: 364.659	Hydrophilic surface: 140.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.