MMsINC Database Search


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MMsINC code: MMs02521399

Type: Neutral
Formula: C₁₄H₁₁ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nncn1-c1ncccc1

InChI:

InChI=1/C14H11ClN4S/c15-12-6-4-11(5-7-12)9-20-14-18-17-10-19(14)13-3-1-2-8-16-13/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8943 kcal/mol

Physical Properties
Molecular Weight: 302.789 g/mol	logS: -4.8797	SlogP: 3.8744	Reactive groups: 0

Topological Properties
Globularity: 0.057985	Sterimol/B1: 3.60429	Sterimol/B2: 3.61516	Sterimol/B3: 3.62421
Sterimol/B4: 6.46866	Sterimol/L: 16.313

Surface and Volume Properties
Accessible surface: 521.233	Positive charged surface: 271.97	Negative charged surface: 249.263	Volume: 270.375
Hydrophobic surface: 432.87	Hydrophilic surface: 88.363

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.