MMsINC Database Search


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MMsINC code: MMs00134416

Type: Neutral
Formula: C₁₅H₁₃ClN₄S

SMILES:

Clc1ccccc1CSc1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C15H13ClN4S/c1-20-14(11-6-8-17-9-7-11)18-19-15(20)21-10-12-4-2-3-5-13(12)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4205 kcal/mol

Physical Properties
Molecular Weight: 316.816 g/mol	logS: -5.43024	SlogP: 4.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0447432	Sterimol/B1: 2.1175	Sterimol/B2: 3.90153	Sterimol/B3: 4.20448
Sterimol/B4: 5.77011	Sterimol/L: 17.4677

Surface and Volume Properties
Accessible surface: 535.862	Positive charged surface: 310.754	Negative charged surface: 225.108	Volume: 284.375
Hydrophobic surface: 451.169	Hydrophilic surface: 84.693

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.