MMsINC Database Search


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MMsINC code: MMs02151461

Type: Neutral
Formula: C₁₅H₁₃ClF₃N₃OS

SMILES:

Clc1cc(cnc1COc1ccc(NC(=S)NC)cc1)C(F)(F)F

InChI:

InChI=1/C15H13ClF3N3OS/c1-20-14(24)22-10-2-4-11(5-3-10)23-8-13-12(16)6-9(7-21-13)15(17,18)19/h2-7H,8H2,1H3,(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.273 kcal/mol

Physical Properties
Molecular Weight: 375.802 g/mol	logS: -5.14873	SlogP: 4.8269	Reactive groups: 0

Topological Properties
Globularity: 0.032384	Sterimol/B1: 3.00961	Sterimol/B2: 3.07194	Sterimol/B3: 4.04901
Sterimol/B4: 5.14688	Sterimol/L: 19.6726

Surface and Volume Properties
Accessible surface: 595.113	Positive charged surface: 299.228	Negative charged surface: 295.885	Volume: 302
Hydrophobic surface: 371.21	Hydrophilic surface: 223.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.