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MMsINC code: MMs02296089

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S=C(NCCc1c2c([nH]c1)cccc2)CN1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C17H18N4O2S/c1-11-9-21(17(23)20-16(11)22)10-15(24)18-7-6-12-8-19-14-5-3-2-4-13(12)14/h2-5,8-9,19H,6-7,10H2,1H3,(H,18,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4847 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.85081	SlogP: 2.08297	Reactive groups: 0

Topological Properties
Globularity: 0.0638859	Sterimol/B1: 2.43294	Sterimol/B2: 3.33348	Sterimol/B3: 5.05151
Sterimol/B4: 6.03562	Sterimol/L: 17.3403

Surface and Volume Properties
Accessible surface: 594.211	Positive charged surface: 352.005	Negative charged surface: 237.399	Volume: 315.75
Hydrophobic surface: 371.979	Hydrophilic surface: 222.232

Pharmacophoric Properties
Hydrogen bond donors: 3	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.