MMsINC Database Search


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MMsINC code: MMs01585272

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C17H14N2O3S/c18-23(21,22)14-8-4-7-13(11-14)19-17(20)16-10-3-6-12-5-1-2-9-15(12)16/h1-11H,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4621 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.48375	SlogP: 3.0637	Reactive groups: 0

Topological Properties
Globularity: 0.0992284	Sterimol/B1: 3.24972	Sterimol/B2: 3.49987	Sterimol/B3: 4.77427
Sterimol/B4: 6.54998	Sterimol/L: 15.9338

Surface and Volume Properties
Accessible surface: 556.955	Positive charged surface: 240.494	Negative charged surface: 304.218	Volume: 289.5
Hydrophobic surface: 421.071	Hydrophilic surface: 135.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01585271
ENAMINE-ZINC05094306