MMsINC Database Search


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MMsINC code: MMs03470461

Type: Neutral
Formula: C₁₈H₁₅N₃S

SMILES:

s1cc(cc1)C(n1ccnc1)c1c[nH]cc1-c1ccccc1

InChI:

InChI=1/C18H15N3S/c1-2-4-14(5-3-1)16-10-20-11-17(16)18(15-6-9-22-12-15)21-8-7-19-13-21/h1-13,18,20H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3747 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -3.94226	SlogP: 4.6729	Reactive groups: 0

Topological Properties
Globularity: 0.401691	Sterimol/B1: 4.67689	Sterimol/B2: 5.06983	Sterimol/B3: 5.32571
Sterimol/B4: 5.41629	Sterimol/L: 12.2178

Surface and Volume Properties
Accessible surface: 520.086	Positive charged surface: 271.084	Negative charged surface: 249.002	Volume: 295
Hydrophobic surface: 423.141	Hydrophilic surface: 96.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.