MMsINC Database Search


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MMsINC code: MMs01371278

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)c3ccc(NC(=O)CC)cc3)nc2nc1

InChI:

InChI=1/C17H15ClN4O2S/c1-2-15(24)20-12-5-3-10(4-6-12)14(23)9-25-17-21-13-7-11(18)8-19-16(13)22-17/h3-8H,2,9H2,1H3,(H,20,24)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5535 kcal/mol

Physical Properties
Molecular Weight: 374.852 g/mol	logS: -6.6514	SlogP: 3.9348	Reactive groups: 0

Topological Properties
Globularity: 0.00809031	Sterimol/B1: 2.55812	Sterimol/B2: 2.62056	Sterimol/B3: 3.19716
Sterimol/B4: 8.0324	Sterimol/L: 20.413

Surface and Volume Properties
Accessible surface: 633.185	Positive charged surface: 347.359	Negative charged surface: 285.827	Volume: 326.375
Hydrophobic surface: 422.596	Hydrophilic surface: 210.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.