MMsINC Database Search


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MMsINC code: MMs00983412

Type: Neutral
Formula: C₁₇H₁₃NO₂S₂

SMILES:

s1c-2c(cc1C(=O)NCc1sccc1)COc1c-2cccc1

InChI:

InChI=1/C17H13NO2S2/c19-17(18-9-12-4-3-7-21-12)15-8-11-10-20-14-6-2-1-5-13(14)16(11)22-15/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7594 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -5.48021	SlogP: 4.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0240126	Sterimol/B1: 2.54674	Sterimol/B2: 3.57807	Sterimol/B3: 3.61712
Sterimol/B4: 7.40934	Sterimol/L: 16.4962

Surface and Volume Properties
Accessible surface: 559.074	Positive charged surface: 278.793	Negative charged surface: 280.281	Volume: 291.5
Hydrophobic surface: 482.283	Hydrophilic surface: 76.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.