MMsINC Database Search


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MMsINC code: MMs00724951

Type: Tautomer
Formula: C₁₆H₂₃ClFN₃S

SMILES:

Clc1cc(NC(=S)NCCCN2CCCCCC2)ccc1F

InChI:

InChI=1/C16H23ClFN3S/c17-14-12-13(6-7-15(14)18)20-16(22)19-8-5-11-21-9-3-1-2-4-10-21/h6-7,12H,1-5,8-11H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4204 kcal/mol

Physical Properties
Molecular Weight: 343.898 g/mol	logS: -4.72968	SlogP: 4.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0373044	Sterimol/B1: 2.67991	Sterimol/B2: 3.46026	Sterimol/B3: 4.40208
Sterimol/B4: 4.43854	Sterimol/L: 19.3816

Surface and Volume Properties
Accessible surface: 598.498	Positive charged surface: 376.775	Negative charged surface: 221.723	Volume: 322.25
Hydrophobic surface: 510.286	Hydrophilic surface: 88.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00724950
CHEMBRIDGE-ZINC02843006