MMsINC Database Search


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MMsINC code: MMs00419992

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S1CCC(NC(=O)C2CC(=O)N(C2)CCc2ccc(F)cc2)C1=O

InChI:

InChI=1/C17H19FN2O3S/c18-13-3-1-11(2-4-13)5-7-20-10-12(9-15(20)21)16(22)19-14-6-8-24-17(14)23/h1-4,12,14H,5-10H2,(H,19,22)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5059 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -3.47108	SlogP: 1.36497	Reactive groups: 0

Topological Properties
Globularity: 0.032765	Sterimol/B1: 2.70883	Sterimol/B2: 3.01806	Sterimol/B3: 3.80646
Sterimol/B4: 6.04042	Sterimol/L: 19.6503

Surface and Volume Properties
Accessible surface: 594.391	Positive charged surface: 348.704	Negative charged surface: 245.686	Volume: 312.625
Hydrophobic surface: 434.799	Hydrophilic surface: 159.592

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.