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MMsINC code: MMs03948316

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1N1CCN(CC1)C

InChI:

InChI=1/C17H18N4OS/c1-20-6-8-21(9-7-20)17-19-16(22)15(23-17)10-12-11-18-14-5-3-2-4-13(12)14/h2-5,10-11,18H,6-9H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5017 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.41607	SlogP: 2.3856	Reactive groups: 0

Topological Properties
Globularity: 0.027977	Sterimol/B1: 2.52655	Sterimol/B2: 3.03864	Sterimol/B3: 4.32197
Sterimol/B4: 6.67154	Sterimol/L: 18.3039

Surface and Volume Properties
Accessible surface: 566.897	Positive charged surface: 377.872	Negative charged surface: 183.248	Volume: 308.125
Hydrophobic surface: 417.864	Hydrophilic surface: 149.033

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

MMs03948317
TOSLAB-ZINC01414828