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MMsINC code: MMs01015329

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C17H16N4OS/c22-16(21-9-3-5-12-4-1-2-6-15(12)21)11-23-17-19-13-7-8-18-10-14(13)20-17/h1-2,4,6-8,10H,3,5,9,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5353 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.44566	SlogP: 3.02937	Reactive groups: 0

Topological Properties
Globularity: 0.0118	Sterimol/B1: 2.63595	Sterimol/B2: 3.25999	Sterimol/B3: 3.45203
Sterimol/B4: 6.11777	Sterimol/L: 18.3483

Surface and Volume Properties
Accessible surface: 562.304	Positive charged surface: 373.782	Negative charged surface: 188.522	Volume: 301
Hydrophobic surface: 435.965	Hydrophilic surface: 126.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01015330
CHEMDIV-ZINC06752184