MMsINC Database Search


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MMsINC code: MMs00996181

Type: Neutral
Formula: C₁₅H₁₃ClN₄OS

SMILES:

Clc1cccc(NC(=O)CSc2[nH]c3cccnc3n2)c1C

InChI:

InChI=1/C15H13ClN4OS/c1-9-10(16)4-2-5-11(9)18-13(21)8-22-15-19-12-6-3-7-17-14(12)20-15/h2-7H,8H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7167 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -6.29783	SlogP: 3.65052	Reactive groups: 0

Topological Properties
Globularity: 0.0113564	Sterimol/B1: 2.04367	Sterimol/B2: 2.41655	Sterimol/B3: 2.97425
Sterimol/B4: 6.53366	Sterimol/L: 18.7122

Surface and Volume Properties
Accessible surface: 562.866	Positive charged surface: 305.853	Negative charged surface: 257.013	Volume: 289.25
Hydrophobic surface: 416.648	Hydrophilic surface: 146.218

Pharmacophoric Properties
Hydrogen bond donors: 3	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.