MMsINC Database Search


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MMsINC code: MMs01745641

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccc(cc1C)C

InChI:

InChI=1/C20H17N3OS/c1-12-7-8-16(13(2)9-12)22-20-23-19(24)18(25-20)10-14-11-21-17-6-4-3-5-15(14)17/h3-11,21H,1-2H3,(H,22,23,24)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.06 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.93358	SlogP: 4.86714	Reactive groups: 0

Topological Properties
Globularity: 0.00416463	Sterimol/B1: 2.52467	Sterimol/B2: 2.96284	Sterimol/B3: 3.19591
Sterimol/B4: 6.09531	Sterimol/L: 19.932

Surface and Volume Properties
Accessible surface: 601.19	Positive charged surface: 314.401	Negative charged surface: 281.868	Volume: 327.875
Hydrophobic surface: 453.397	Hydrophilic surface: 147.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.