MMsINC Database Search


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MMsINC code: MMs03609663

Type: Neutral
Formula: C₂₂H₂₀ClFN₂S

SMILES:

Clc1cc(NC(=S)N(C(C)c2ccccc2)Cc2ccccc2)ccc1F

InChI:

InChI=1/C22H20ClFN2S/c1-16(18-10-6-3-7-11-18)26(15-17-8-4-2-5-9-17)22(27)25-19-12-13-21(24)20(23)14-19/h2-14,16H,15H2,1H3,(H,25,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.514 kcal/mol

Physical Properties
Molecular Weight: 398.933 g/mol	logS: -7.66806	SlogP: 6.8012	Reactive groups: 0

Topological Properties
Globularity: 0.292787	Sterimol/B1: 2.35541	Sterimol/B2: 5.60323	Sterimol/B3: 5.84887
Sterimol/B4: 6.75806	Sterimol/L: 13.7843

Surface and Volume Properties
Accessible surface: 601.413	Positive charged surface: 291.71	Negative charged surface: 309.704	Volume: 368.375
Hydrophobic surface: 538.841	Hydrophilic surface: 62.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.