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MMsINC code: MMs02817383

Type: Ionized
Formula: C₁₆H₁₄N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2nc3c(cccc3)c(c2)C)cc1

InChI:

InChI=1/C16H14N3O2S/c1-11-10-16(19-15-5-3-2-4-14(11)15)18-12-6-8-13(9-7-12)22(17,20)21/h2-10H,1H3,(H2-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4512 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -4.62992	SlogP: 3.25842	Reactive groups: 0

Topological Properties
Globularity: 0.0278676	Sterimol/B1: 2.52147	Sterimol/B2: 3.03546	Sterimol/B3: 3.40428
Sterimol/B4: 7.65885	Sterimol/L: 15.8341

Surface and Volume Properties
Accessible surface: 538.082	Positive charged surface: 256.617	Negative charged surface: 276.209	Volume: 283.625
Hydrophobic surface: 399.161	Hydrophilic surface: 138.921

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:

MMs02817382
PUBCHEM-ZINC01641419