MMsINC Database Search


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MMsINC code: MMs01385620

Type: Neutral
Formula: C₁₈H₁₅N₃OS₂

SMILES:

s1cc(nc1Nc1ccc(cc1)C)CSc1oc2c(n1)cccc2

InChI:

InChI=1/C18H15N3OS2/c1-12-6-8-13(9-7-12)19-17-20-14(10-23-17)11-24-18-21-15-4-2-3-5-16(15)22-18/h2-10H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9175 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -7.12446	SlogP: 5.89502	Reactive groups: 0

Topological Properties
Globularity: 0.0227199	Sterimol/B1: 3.02142	Sterimol/B2: 3.34911	Sterimol/B3: 3.78618
Sterimol/B4: 4.69022	Sterimol/L: 21.4157

Surface and Volume Properties
Accessible surface: 615.482	Positive charged surface: 335.104	Negative charged surface: 280.378	Volume: 322.25
Hydrophobic surface: 484.124	Hydrophilic surface: 131.358

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.