MMsINC Database Search


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MMsINC code: MMs01641270

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C17H14N2O3S/c18-23(21,22)16-7-3-6-15(11-16)19-17(20)14-9-8-12-4-1-2-5-13(12)10-14/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)=61.9153 kcal/mol

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

Topological Properties
Globularity: 0.0266355	Sterimol/B1: 3.17491	Sterimol/B2: 3.31538	Sterimol/B3: 3.59658
Sterimol/B4: 5.17232	Sterimol/L: 17.4098

Surface and Volume Properties
Accessible surface: 546.139	Positive charged surface: 242.14	Negative charged surface: 294.677	Volume: 290.75
Hydrophobic surface: 404.148	Hydrophilic surface: 141.991

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

search links for this molecule:

Parent related molecule:

MMs01641269
ENAMINE-ZINC05825274