MMsINC Database Search


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MMsINC code: MMs02009772

Type: Neutral
Formula: C₁₇H₁₅N₃OS₂

SMILES:

s1cc(nc1NC(=O)CCSc1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H15N3OS2/c21-16(9-11-22-13-6-2-1-3-7-13)20-17-19-15(12-23-17)14-8-4-5-10-18-14/h1-8,10,12H,9,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5408 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -4.86184	SlogP: 4.326	Reactive groups: 0

Topological Properties
Globularity: 0.00263884	Sterimol/B1: 2.37294	Sterimol/B2: 2.37761	Sterimol/B3: 3.14341
Sterimol/B4: 4.98015	Sterimol/L: 21.3188

Surface and Volume Properties
Accessible surface: 609.009	Positive charged surface: 337.869	Negative charged surface: 271.14	Volume: 316.625
Hydrophobic surface: 494.072	Hydrophilic surface: 114.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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.