MMsINC Database Search


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MMsINC code: MMs00140844

Type: Neutral
Formula: C₁₆H₁₃ClN₄OS

SMILES:

Clc1ccc(nc1)Nc1scc(n1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H13ClN4OS/c1-10(22)19-13-5-2-11(3-6-13)14-9-23-16(20-14)21-15-7-4-12(17)8-18-15/h2-9H,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.338 kcal/mol

Physical Properties
Molecular Weight: 344.826 g/mol	logS: -4.86861	SlogP: 4.5605	Reactive groups: 0

Topological Properties
Globularity: 0.00492219	Sterimol/B1: 2.47372	Sterimol/B2: 2.69247	Sterimol/B3: 3.91072
Sterimol/B4: 4.10037	Sterimol/L: 20.5651

Surface and Volume Properties
Accessible surface: 578.187	Positive charged surface: 305.307	Negative charged surface: 272.88	Volume: 300.125
Hydrophobic surface: 472.56	Hydrophilic surface: 105.627

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.