MMsINC Database Search


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MMsINC code: MMs02760331

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S₂

SMILES:

s1c(ccc1S(=O)(=O)NCC(O)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H16N2O3S2/c20-15(13-6-2-1-3-7-13)12-19-24(21,22)17-10-9-16(23-17)14-8-4-5-11-18-14/h1-11,15,19-20H,12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0685 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -3.85907	SlogP: 2.9175	Reactive groups: 0

Topological Properties
Globularity: 0.0771406	Sterimol/B1: 2.49445	Sterimol/B2: 3.69403	Sterimol/B3: 4.17343
Sterimol/B4: 9.24772	Sterimol/L: 15.8604

Surface and Volume Properties
Accessible surface: 600.747	Positive charged surface: 303.919	Negative charged surface: 296.828	Volume: 318
Hydrophobic surface: 462.42	Hydrophilic surface: 138.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.