MMsINC Database Search


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MMsINC code: MMs00913435

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC(CC)C)Cc1ccccc1F

InChI:

InChI=1/C20H21FN2O2S/c1-3-13(2)22-20(25)14-8-9-18-17(10-14)23(19(24)12-26-18)11-15-6-4-5-7-16(15)21/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7194 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -5.71642	SlogP: 4.2593	Reactive groups: 0

Topological Properties
Globularity: 0.10792	Sterimol/B1: 2.85675	Sterimol/B2: 3.69808	Sterimol/B3: 5.37087
Sterimol/B4: 7.28716	Sterimol/L: 15.9125

Surface and Volume Properties
Accessible surface: 608.435	Positive charged surface: 364.148	Negative charged surface: 244.288	Volume: 347.75
Hydrophobic surface: 462.143	Hydrophilic surface: 146.292

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

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.