MMsINC Database Search


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MMsINC code: MMs01261274

Type: Neutral
Formula: C₁₅H₁₃ClN₄OS₂

SMILES:

Clc1ncccc1NC(=O)CSc1ncnc2sc(cc12)CC

InChI:

InChI=1/C15H13ClN4OS2/c1-2-9-6-10-14(18-8-19-15(10)23-9)22-7-12(21)20-11-4-3-5-17-13(11)16/h3-6,8H,2,7H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0802 kcal/mol

Physical Properties
Molecular Weight: 364.881 g/mol	logS: -6.18433	SlogP: 4.03287	Reactive groups: 0

Topological Properties
Globularity: 0.0225649	Sterimol/B1: 2.37958	Sterimol/B2: 2.64735	Sterimol/B3: 3.66916
Sterimol/B4: 8.13253	Sterimol/L: 17.5826

Surface and Volume Properties
Accessible surface: 590.989	Positive charged surface: 333.076	Negative charged surface: 252.147	Volume: 309.25
Hydrophobic surface: 409.084	Hydrophilic surface: 181.905

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.