MMsINC Database Search


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MMsINC code: MMs02806233

Type: Neutral
Formula: C₁₈H₁₇ClFN₃OS

SMILES:

Clc1ccc(NC(=O)C2N(CCC2)C(=S)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H17ClFN3OS/c19-12-3-7-14(8-4-12)21-17(24)16-2-1-11-23(16)18(25)22-15-9-5-13(20)6-10-15/h3-10,16H,1-2,11H2,(H,21,24)(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.328 kcal/mol

Physical Properties
Molecular Weight: 377.871 g/mol	logS: -6.35386	SlogP: 4.279	Reactive groups: 0

Topological Properties
Globularity: 0.111479	Sterimol/B1: 2.57063	Sterimol/B2: 4.59745	Sterimol/B3: 5.19553
Sterimol/B4: 7.6543	Sterimol/L: 15.3493

Surface and Volume Properties
Accessible surface: 606.756	Positive charged surface: 320.98	Negative charged surface: 285.776	Volume: 329.5
Hydrophobic surface: 539.889	Hydrophilic surface: 66.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.