MMsINC Database Search


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MMsINC code: MMs02713364

Type: Neutral
Formula: C₁₈H₁₃N₃S

SMILES:

s1cc(nc1Nc1ncccc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13N3S/c1-2-6-14-11-15(9-8-13(14)5-1)16-12-22-18(20-16)21-17-7-3-4-10-19-17/h1-12H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8908 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -5.80275	SlogP: 5.1019	Reactive groups: 0

Topological Properties
Globularity: 0.000336636	Sterimol/B1: 2.14639	Sterimol/B2: 2.35355	Sterimol/B3: 3.60752
Sterimol/B4: 5.30127	Sterimol/L: 18.3195

Surface and Volume Properties
Accessible surface: 546.604	Positive charged surface: 292.668	Negative charged surface: 242.865	Volume: 289.125
Hydrophobic surface: 493.876	Hydrophilic surface: 52.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.