MMsINC Database Search


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MMsINC code: MMs03016984

Type: Ionized
Formula: C₁₄H₁₁F₂N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCc1cc(F)ccc1F

InChI:

InChI=1/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3676 kcal/mol

Physical Properties
Molecular Weight: 325.315 g/mol	logS: -4.13987	SlogP: 2.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0817554	Sterimol/B1: 3.10958	Sterimol/B2: 3.56959	Sterimol/B3: 4.30204
Sterimol/B4: 5.6844	Sterimol/L: 15.8314

Surface and Volume Properties
Accessible surface: 524.88	Positive charged surface: 222.324	Negative charged surface: 302.556	Volume: 266.625
Hydrophobic surface: 375.107	Hydrophilic surface: 149.773

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:

MMs03016983
PUBCHEM-ZINC03581209