MMsINC Database Search


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MMsINC code: MMs00112145

Type: Ionized
Formula: C₁₅H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N\C=C\C(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H14N2O3S/c16-21(19,20)14-8-6-13(7-9-14)17-11-10-15(18)12-4-2-1-3-5-12/h1-11H,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9467 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.80416	SlogP: 2.4667	Reactive groups: 1

Topological Properties
Globularity: 0.0165437	Sterimol/B1: 2.96105	Sterimol/B2: 3.38507	Sterimol/B3: 3.64417
Sterimol/B4: 4.09166	Sterimol/L: 18.508

Surface and Volume Properties
Accessible surface: 535.485	Positive charged surface: 235.049	Negative charged surface: 300.436	Volume: 274.5
Hydrophobic surface: 377.022	Hydrophilic surface: 158.463

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:

MMs00112143
ASINEX-ZINC00296023