MMsINC Database Search


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MMsINC code: MMs01232605

Type: Neutral
Formula: C₁₅H₁₃ClN₄S

SMILES:

Clc1cc(ccc1)CSc1nnc(n1C)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1311 kcal/mol

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

Topological Properties
Globularity: 0.045042	Sterimol/B1: 2.09085	Sterimol/B2: 4.18415	Sterimol/B3: 4.20114
Sterimol/B4: 5.78768	Sterimol/L: 17.4686

Surface and Volume Properties
Accessible surface: 542.677	Positive charged surface: 309.174	Negative charged surface: 233.503	Volume: 284.125
Hydrophobic surface: 454.125	Hydrophilic surface: 88.552

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.