MMsINC Database Search


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MMsINC code: MMs01085612

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(N)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,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1738 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.88197	SlogP: 1.44557	Reactive groups: 0

Topological Properties
Globularity: 0.0371309	Sterimol/B1: 2.41995	Sterimol/B2: 3.56876	Sterimol/B3: 4.20345
Sterimol/B4: 4.81603	Sterimol/L: 19.1241

Surface and Volume Properties
Accessible surface: 554.29	Positive charged surface: 279.742	Negative charged surface: 274.549	Volume: 279.875
Hydrophobic surface: 378.761	Hydrophilic surface: 175.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01085613
CHEMSTAR-ZINC03565703