MMsINC Database Search


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MMsINC code: MMs00567564

Type: Neutral
Formula: C₁₇H₁₄ClN₃OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1N)NCc1ccccc1

InChI:

InChI=1/C17H14ClN3OS/c18-13-8-6-12(7-9-13)14(22)15-16(19)21-17(23-15)20-10-11-4-2-1-3-5-11/h1-9H,10,19H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3346 kcal/mol

Physical Properties
Molecular Weight: 343.838 g/mol	logS: -5.41277	SlogP: 4.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0432828	Sterimol/B1: 3.58919	Sterimol/B2: 3.76261	Sterimol/B3: 4.41155
Sterimol/B4: 6.94466	Sterimol/L: 17.5108

Surface and Volume Properties
Accessible surface: 586.481	Positive charged surface: 297.409	Negative charged surface: 289.072	Volume: 306.875
Hydrophobic surface: 449.859	Hydrophilic surface: 136.622

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