MMsINC Database Search


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MMsINC code: MMs00481099

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂S

SMILES:

S(CCC(N1Cc2c(cccc2)C1=O)C(=O)Nc1cc(F)c(cc1)C)C

InChI:

InChI=1/C20H21FN2O2S/c1-13-7-8-15(11-17(13)21)22-19(24)18(9-10-26-2)23-12-14-5-3-4-6-16(14)20(23)25/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7342 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -5.19295	SlogP: 4.11672	Reactive groups: 0

Topological Properties
Globularity: 0.0665245	Sterimol/B1: 3.85306	Sterimol/B2: 3.90478	Sterimol/B3: 4.69601
Sterimol/B4: 8.03569	Sterimol/L: 16.3346

Surface and Volume Properties
Accessible surface: 651.076	Positive charged surface: 369.795	Negative charged surface: 281.281	Volume: 348.5
Hydrophobic surface: 556.425	Hydrophilic surface: 94.651

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.