MMsINC Database Search


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MMsINC code: MMs00222984

Type: Neutral
Formula: C₂₀H₂₁FN₄OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C20H21FN4OS/c1-24(2)17-10-8-16(9-11-17)23-19(26)13-27-20-22-12-18(25(20)3)14-4-6-15(21)7-5-14/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.06 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -6.12025	SlogP: 4.3822	Reactive groups: 0

Topological Properties
Globularity: 0.00825937	Sterimol/B1: 2.13457	Sterimol/B2: 2.18268	Sterimol/B3: 3.65444
Sterimol/B4: 6.10201	Sterimol/L: 22.8201

Surface and Volume Properties
Accessible surface: 664.138	Positive charged surface: 447.716	Negative charged surface: 216.422	Volume: 362.625
Hydrophobic surface: 568.403	Hydrophilic surface: 95.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.