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MMsINC code: MMs02279822

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S=C(N\C=C(\C(=O)C)/C(=O)Nc1ccccc1C)c1cccnc1

InChI:

InChI=1/C18H17N3O2S/c1-12-6-3-4-8-16(12)21-17(23)15(13(2)22)11-20-18(24)14-7-5-9-19-10-14/h3-11H,1-2H3,(H,20,24)(H,21,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.984 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.2856	SlogP: 2.76672	Reactive groups: 1

Topological Properties
Globularity: 0.0300183	Sterimol/B1: 2.39064	Sterimol/B2: 2.55098	Sterimol/B3: 4.48315
Sterimol/B4: 6.96078	Sterimol/L: 18.4756

Surface and Volume Properties
Accessible surface: 596.183	Positive charged surface: 318.117	Negative charged surface: 278.066	Volume: 320.375
Hydrophobic surface: 460.903	Hydrophilic surface: 135.28

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

MMs02279823
NCID-ZINC01636486