MMsINC Database Search


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MMsINC code: MMs03184635

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₂S

SMILES:

Clc1ccc(nc1)NC(=O)CSc1oc(nn1)-c1ccccc1C

InChI:

InChI=1/C16H13ClN4O2S/c1-10-4-2-3-5-12(10)15-20-21-16(23-15)24-9-14(22)19-13-7-6-11(17)8-18-13/h2-8H,9H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0905 kcal/mol

Physical Properties
Molecular Weight: 360.825 g/mol	logS: -7.23281	SlogP: 3.82422	Reactive groups: 0

Topological Properties
Globularity: 0.00306502	Sterimol/B1: 2.15791	Sterimol/B2: 2.48845	Sterimol/B3: 2.51079
Sterimol/B4: 6.44555	Sterimol/L: 21.5801

Surface and Volume Properties
Accessible surface: 603.285	Positive charged surface: 306.805	Negative charged surface: 296.48	Volume: 312.125
Hydrophobic surface: 451.473	Hydrophilic surface: 151.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.