MMsINC Database Search


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MMsINC code: MMs01998358

Type: Neutral
Formula: C₁₅H₁₇FN₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)C1C

InChI:

InChI=1/C15H17FN2O3S/c1-9-14(20)18(15(21)10(2)22-9)8-13(19)17-7-11-3-5-12(16)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4693 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.07502	SlogP: 1.5873	Reactive groups: 0

Topological Properties
Globularity: 0.0523837	Sterimol/B1: 2.27869	Sterimol/B2: 2.34834	Sterimol/B3: 4.44168
Sterimol/B4: 6.79875	Sterimol/L: 16.5252

Surface and Volume Properties
Accessible surface: 551.464	Positive charged surface: 313.967	Negative charged surface: 237.498	Volume: 286.625
Hydrophobic surface: 379.596	Hydrophilic surface: 171.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.