MMsINC Database Search


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MMsINC code: MMs02720397

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S=C1NC(Cc2c3c([nH]c2)cccc3)C(=O)N1c1cc(OC)ccc1

InChI:

InChI=1/C19H17N3O2S/c1-24-14-6-4-5-13(10-14)22-18(23)17(21-19(22)25)9-12-11-20-16-8-3-2-7-15(12)16/h2-8,10-11,17,20H,9H2,1H3,(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8156 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.26296	SlogP: 3.00887	Reactive groups: 0

Topological Properties
Globularity: 0.0369582	Sterimol/B1: 2.2895	Sterimol/B2: 3.42467	Sterimol/B3: 5.3049
Sterimol/B4: 5.52405	Sterimol/L: 18.4088

Surface and Volume Properties
Accessible surface: 599.627	Positive charged surface: 346.368	Negative charged surface: 248.67	Volume: 325.75
Hydrophobic surface: 430.313	Hydrophilic surface: 169.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.