MMsINC Database Search


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MMsINC code: MMs02349405

Type: Neutral
Formula: C₂₀H₁₇NO₂S

SMILES:

S1(=O)(=O)c2c(NC(C1c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C20H17NO2S/c22-24(23)18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(24)16-11-5-2-6-12-16/h1-14,19-21H/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.709 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -5.00667	SlogP: 4.5594	Reactive groups: 0

Topological Properties
Globularity: 0.235535	Sterimol/B1: 3.18238	Sterimol/B2: 3.22608	Sterimol/B3: 5.52754
Sterimol/B4: 7.25079	Sterimol/L: 14.1626

Surface and Volume Properties
Accessible surface: 526.966	Positive charged surface: 278.776	Negative charged surface: 248.189	Volume: 311.875
Hydrophobic surface: 455.366	Hydrophilic surface: 71.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.