MMsINC Database Search


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MMsINC code: MMs02633118

Type: Neutral
Formula: C₁₈H₁₃N₃S₂

SMILES:

s1c2c(nc1-c1nc(SCc3ccccc3)ncc1)cccc2

InChI:

InChI=1/C18H13N3S2/c1-2-6-13(7-3-1)12-22-18-19-11-10-15(21-18)17-20-14-8-4-5-9-16(14)23-17/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0826 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -7.01835	SlogP: 5.312	Reactive groups: 0

Topological Properties
Globularity: 0.0274959	Sterimol/B1: 3.16858	Sterimol/B2: 3.6172	Sterimol/B3: 3.61796
Sterimol/B4: 7.03375	Sterimol/L: 19.4102

Surface and Volume Properties
Accessible surface: 595.592	Positive charged surface: 320.18	Negative charged surface: 275.412	Volume: 310
Hydrophobic surface: 495.721	Hydrophilic surface: 99.871

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.