MMsINC Database Search


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MMsINC code: MMs00728621

Type: Neutral
Formula: C₁₆H₁₃ClN₄OS

SMILES:

Clc1ccc(nc1)Nc1scc(n1)-c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H13ClN4OS/c1-10(22)19-13-4-2-3-11(7-13)14-9-23-16(20-14)21-15-6-5-12(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)=73.658 kcal/mol

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

Topological Properties
Globularity: 0.00528077	Sterimol/B1: 2.30307	Sterimol/B2: 2.55218	Sterimol/B3: 2.65581
Sterimol/B4: 8.42571	Sterimol/L: 17.8473

Surface and Volume Properties
Accessible surface: 578.833	Positive charged surface: 304.327	Negative charged surface: 274.506	Volume: 300.75
Hydrophobic surface: 472.542	Hydrophilic surface: 106.291

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.