MMsINC Database Search


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MMsINC code: MMs03331177

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

S(Cc1c2c(nccc2)c(O)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13N3OS/c21-15-8-7-11(12-4-3-9-18-16(12)15)10-22-17-19-13-5-1-2-6-14(13)20-17/h1-9,21H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5723 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -5.42221	SlogP: 4.3754	Reactive groups: 0

Topological Properties
Globularity: 0.0576008	Sterimol/B1: 3.78007	Sterimol/B2: 4.14776	Sterimol/B3: 4.88766
Sterimol/B4: 5.00683	Sterimol/L: 16.8428

Surface and Volume Properties
Accessible surface: 544.883	Positive charged surface: 321.907	Negative charged surface: 218.869	Volume: 284.625
Hydrophobic surface: 387.26	Hydrophilic surface: 157.623

Pharmacophoric Properties
Hydrogen bond donors: 3	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.