MMsINC Database Search


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MMsINC code: MMs00641117

Type: Neutral
Formula: C₁₇H₁₅ClN₄OS

SMILES:

Clc1ccccc1C1NC(=S)NC(C)=C1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H15ClN4OS/c1-10-14(16(23)21-13-8-4-5-9-19-13)15(22-17(24)20-10)11-6-2-3-7-12(11)18/h2-9,15H,1H3,(H,19,21,23)(H2,20,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4718 kcal/mol

Physical Properties
Molecular Weight: 358.853 g/mol	logS: -5.10987	SlogP: 3.262	Reactive groups: 0

Topological Properties
Globularity: 0.164631	Sterimol/B1: 2.46451	Sterimol/B2: 3.1153	Sterimol/B3: 5.17059
Sterimol/B4: 9.33972	Sterimol/L: 15.493

Surface and Volume Properties
Accessible surface: 555.283	Positive charged surface: 276.522	Negative charged surface: 278.761	Volume: 316
Hydrophobic surface: 400.738	Hydrophilic surface: 154.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.