MMsINC Database Search


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MMsINC code: MMs00902779

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCCC(C)C)c(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c1-14(2)9-11-22-20(24)17-13-16(7-8-18(17)21)27(25,26)23-12-10-15-5-3-4-6-19(15)23/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4776 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -5.3067	SlogP: 3.35297	Reactive groups: 0

Topological Properties
Globularity: 0.0785122	Sterimol/B1: 2.08228	Sterimol/B2: 5.65408	Sterimol/B3: 5.70233
Sterimol/B4: 7.0232	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 631.081	Positive charged surface: 375.26	Negative charged surface: 255.821	Volume: 359.625
Hydrophobic surface: 499.25	Hydrophilic surface: 131.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.