MMsINC Database Search


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MMsINC code: MMs03569608

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₃

SMILES:

s1cccc1S(=O)(=O)\N=C/1\SC=C(N\1CC=C)c1ccccc1

InChI:

InChI=1/C16H14N2O2S3/c1-2-10-18-14(13-7-4-3-5-8-13)12-22-16(18)17-23(19,20)15-9-6-11-21-15/h2-9,11-12H,1,10H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.043 kcal/mol

Physical Properties
Molecular Weight: 362.498 g/mol	logS: -4.96707	SlogP: 4.0262	Reactive groups: 0

Topological Properties
Globularity: 0.0910952	Sterimol/B1: 2.23538	Sterimol/B2: 3.1272	Sterimol/B3: 4.39982
Sterimol/B4: 7.79732	Sterimol/L: 16.7147

Surface and Volume Properties
Accessible surface: 546.898	Positive charged surface: 241.845	Negative charged surface: 305.053	Volume: 309.375
Hydrophobic surface: 410.593	Hydrophilic surface: 136.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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.