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MMsINC code: MMs00905117

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C2N=C(SC2)c2ccncc2)c(OC)cc1

InChI:

InChI=1/C16H14ClN3O2S/c1-22-14-3-2-11(17)8-12(14)19-15(21)13-9-23-16(20-13)10-4-6-18-7-5-10/h2-8,13H,9H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2992 kcal/mol

Physical Properties
Molecular Weight: 347.826 g/mol	logS: -4.5042	SlogP: 3.2443	Reactive groups: 0

Topological Properties
Globularity: 0.0306319	Sterimol/B1: 2.9632	Sterimol/B2: 2.97486	Sterimol/B3: 3.30618
Sterimol/B4: 8.12953	Sterimol/L: 16.5506

Surface and Volume Properties
Accessible surface: 584.484	Positive charged surface: 361.541	Negative charged surface: 222.943	Volume: 304.875
Hydrophobic surface: 478.459	Hydrophilic surface: 106.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.