MMsINC Database Search


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MMsINC code: MMs02157447

Type: Neutral
Formula: C₁₄H₉Cl₂F₃N₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(ccc2)C(F)(F)F)ccc1Cl

InChI:

InChI=1/C14H9Cl2F3N2S/c15-11-5-4-10(7-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.286 kcal/mol

Physical Properties
Molecular Weight: 365.206 g/mol	logS: -6.99382	SlogP: 6.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0659738	Sterimol/B1: 2.097	Sterimol/B2: 2.9404	Sterimol/B3: 5.08234
Sterimol/B4: 5.40005	Sterimol/L: 16.817

Surface and Volume Properties
Accessible surface: 535.033	Positive charged surface: 178.344	Negative charged surface: 356.689	Volume: 278.625
Hydrophobic surface: 350.707	Hydrophilic surface: 184.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.