MMsINC Database Search


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MMsINC code: MMs02168339

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S₂

SMILES:

s1c2ncccc2nc1SCC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H15N3O2S2/c1-21-12-6-4-11(5-7-12)9-18-14(20)10-22-16-19-13-3-2-8-17-15(13)23-16/h2-8H,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4008 kcal/mol

Physical Properties
Molecular Weight: 345.447 g/mol	logS: -5.19034	SlogP: 3.3748	Reactive groups: 0

Topological Properties
Globularity: 0.028471	Sterimol/B1: 2.4719	Sterimol/B2: 3.07534	Sterimol/B3: 4.46281
Sterimol/B4: 6.7594	Sterimol/L: 20.5729

Surface and Volume Properties
Accessible surface: 608.522	Positive charged surface: 370.216	Negative charged surface: 238.305	Volume: 310.875
Hydrophobic surface: 446.796	Hydrophilic surface: 161.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.