MMsINC Database Search


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MMsINC code: MMs02134171

Type: Neutral
Formula: C₁₂H₁₃ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nc(SC)n(n1)C(=O)N(C)C

InChI:

InChI=1/C12H13ClN4OS/c1-16(2)12(18)17-11(19-3)14-10(15-17)8-4-6-9(13)7-5-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2608 kcal/mol

Physical Properties
Molecular Weight: 296.782 g/mol	logS: -5.04302	SlogP: 2.8501	Reactive groups: 0

Topological Properties
Globularity: 0.0163311	Sterimol/B1: 2.4611	Sterimol/B2: 2.54847	Sterimol/B3: 3.37266
Sterimol/B4: 8.31498	Sterimol/L: 14.9501

Surface and Volume Properties
Accessible surface: 506.511	Positive charged surface: 292.347	Negative charged surface: 214.164	Volume: 261.375
Hydrophobic surface: 416.18	Hydrophilic surface: 90.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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.