MMsINC Database Search


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MMsINC code: MMs01274984

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1c2c(sc1C(=O)NCC(=O)Nc1cccnc1)cccc2

InChI:

InChI=1/C16H12ClN3O2S/c17-14-11-5-1-2-6-12(11)23-15(14)16(22)19-9-13(21)20-10-4-3-7-18-8-10/h1-8H,9H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9884 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -4.65694	SlogP: 3.3182	Reactive groups: 0

Topological Properties
Globularity: 0.00783643	Sterimol/B1: 2.63861	Sterimol/B2: 2.71192	Sterimol/B3: 4.11056
Sterimol/B4: 5.4338	Sterimol/L: 18.8196

Surface and Volume Properties
Accessible surface: 570.326	Positive charged surface: 307.328	Negative charged surface: 257.463	Volume: 297
Hydrophobic surface: 466.178	Hydrophilic surface: 104.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.