MMsINC Database Search


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MMsINC code: MMs02119859

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1ccccc1CN1C(=N)c2cc(OC)c(OC)cc2NC1=S

InChI:

InChI=1/C17H16ClN3O2S/c1-22-14-7-11-13(8-15(14)23-2)20-17(24)21(16(11)19)9-10-5-3-4-6-12(10)18/h3-8,19H,9H2,1-2H3,(H,20,24)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.485 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -5.87058	SlogP: 4.16157	Reactive groups: 0

Topological Properties
Globularity: 0.0939888	Sterimol/B1: 2.07206	Sterimol/B2: 3.80958	Sterimol/B3: 4.13038
Sterimol/B4: 7.982	Sterimol/L: 14.85

Surface and Volume Properties
Accessible surface: 555.648	Positive charged surface: 349.259	Negative charged surface: 206.389	Volume: 317.75
Hydrophobic surface: 429.143	Hydrophilic surface: 126.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.