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MMsINC code: MMs02626250

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)-c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C16H13N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7824 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -5.41718	SlogP: 3.28862	Reactive groups: 0

Topological Properties
Globularity: 0.0997438	Sterimol/B1: 2.45163	Sterimol/B2: 3.40916	Sterimol/B3: 3.41345
Sterimol/B4: 9.17093	Sterimol/L: 14.2598

Surface and Volume Properties
Accessible surface: 531.529	Positive charged surface: 236.903	Negative charged surface: 294.626	Volume: 279.375
Hydrophobic surface: 397.27	Hydrophilic surface: 134.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02626249
PUBCHEM-ZINC00006694