MMsINC Database Search


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MMsINC code: MMs01340617

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S(C(C[N+](=O)[O-])c1ccc(O)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O3S/c20-14-8-6-12(7-9-14)16(11-19(21)22)23-15-5-1-3-13-4-2-10-18-17(13)15/h1-10,16,20H,11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7942 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.16148	SlogP: 4.146	Reactive groups: 1

Topological Properties
Globularity: 0.183912	Sterimol/B1: 2.24742	Sterimol/B2: 3.59569	Sterimol/B3: 6.09855
Sterimol/B4: 7.82891	Sterimol/L: 13.93

Surface and Volume Properties
Accessible surface: 533.353	Positive charged surface: 286.439	Negative charged surface: 241.796	Volume: 291.25
Hydrophobic surface: 374.684	Hydrophilic surface: 158.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.