MMsINC Database Search


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MMsINC code: MMs01015434

Type: Neutral
Formula: C₂₁H₁₇ClFN₃OS

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1SCc1cc(OC)ccc1)ccnc2

InChI:

InChI=1/C21H17ClFN3OS/c1-27-15-5-2-4-14(10-15)13-28-21-25-19-8-9-24-11-20(19)26(21)12-16-17(22)6-3-7-18(16)23/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2948 kcal/mol

Physical Properties
Molecular Weight: 413.904 g/mol	logS: -6.67904	SlogP: 6.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0752467	Sterimol/B1: 2.58464	Sterimol/B2: 5.0137	Sterimol/B3: 5.67284
Sterimol/B4: 6.64047	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 638.64	Positive charged surface: 399.178	Negative charged surface: 239.462	Volume: 366.625
Hydrophobic surface: 561.809	Hydrophilic surface: 76.831

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.