MMsINC Database Search


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MMsINC code: MMs01499482

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1cc(C(=O)Nc2scc(n2)-c2ncccc2)c(OC)cc1

InChI:

InChI=1/C16H12ClN3O2S/c1-22-14-6-5-10(17)8-11(14)15(21)20-16-19-13(9-23-16)12-4-2-3-7-18-12/h2-9H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7507 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -4.71675	SlogP: 4.1194	Reactive groups: 0

Topological Properties
Globularity: 0.00209662	Sterimol/B1: 2.37241	Sterimol/B2: 2.37767	Sterimol/B3: 2.56866
Sterimol/B4: 8.52357	Sterimol/L: 17.2207

Surface and Volume Properties
Accessible surface: 573.523	Positive charged surface: 317.149	Negative charged surface: 256.374	Volume: 302.625
Hydrophobic surface: 502.655	Hydrophilic surface: 70.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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.