MMsINC Database Search


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MMsINC code: MMs01085613

Type: Ionized
Formula: C₁₅H₁₄FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C15H15FN2O3S/c16-13-5-3-12(4-6-13)15(19)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(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)=47.6273 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -3.90636	SlogP: 1.76977	Reactive groups: 0

Topological Properties
Globularity: 0.0225191	Sterimol/B1: 2.46099	Sterimol/B2: 3.17122	Sterimol/B3: 3.19305
Sterimol/B4: 5.20294	Sterimol/L: 18.7521

Surface and Volume Properties
Accessible surface: 550.645	Positive charged surface: 262.421	Negative charged surface: 288.224	Volume: 280.5
Hydrophobic surface: 401.48	Hydrophilic surface: 149.165

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:

MMs01085612
CHEMSTAR-ZINC03565703