MMsINC Database Search


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MMsINC code: MMs01454084

Type: Neutral
Formula: C₁₆H₁₁ClF₃N₃S

SMILES:

Clc1cc(cnc1SCc1nc2c(nc1C)cccc2)C(F)(F)F

InChI:

InChI=1/C16H11ClF3N3S/c1-9-14(23-13-5-3-2-4-12(13)22-9)8-24-15-11(17)6-10(7-21-15)16(18,19)20/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9435 kcal/mol

Physical Properties
Molecular Weight: 369.798 g/mol	logS: -4.78365	SlogP: 5.87562	Reactive groups: 0

Topological Properties
Globularity: 0.0525909	Sterimol/B1: 2.19377	Sterimol/B2: 3.57873	Sterimol/B3: 5.2679
Sterimol/B4: 7.07446	Sterimol/L: 17.7433

Surface and Volume Properties
Accessible surface: 572.023	Positive charged surface: 253.927	Negative charged surface: 318.096	Volume: 299
Hydrophobic surface: 396.639	Hydrophilic surface: 175.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.