MMsINC Database Search


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MMsINC code: MMs02299720

Type: Ionized
Formula: C₁₄H₁₀F₃N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C\c2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C14H10F3N2O2S/c15-14(16,17)11-3-1-10(2-4-11)9-19-12-5-7-13(8-6-12)22(18,20)21/h1-9H,(H-,18,20,21)/q-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4081 kcal/mol

Physical Properties
Molecular Weight: 327.306 g/mol	logS: -4.61717	SlogP: 3.7391	Reactive groups: 0

Topological Properties
Globularity: 0.0491854	Sterimol/B1: 2.45397	Sterimol/B2: 3.31243	Sterimol/B3: 3.9593
Sterimol/B4: 4.93554	Sterimol/L: 17.3311

Surface and Volume Properties
Accessible surface: 527.763	Positive charged surface: 194.085	Negative charged surface: 333.679	Volume: 261.125
Hydrophobic surface: 305.731	Hydrophilic surface: 222.032

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

search links for this molecule:

Parent related molecule:

MMs02299719
NCID-ZINC01663217