MMsINC Database Search


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MMsINC code: MMs00237990

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C21H17N3OS/c25-19(16-11-22-17-7-3-1-5-14(16)17)12-26-21-15-6-2-4-8-18(15)23-20(24-21)13-9-10-13/h1-8,11,13,22H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0516 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -6.15002	SlogP: 4.9635	Reactive groups: 0

Topological Properties
Globularity: 0.0111833	Sterimol/B1: 2.62386	Sterimol/B2: 3.1258	Sterimol/B3: 3.79479
Sterimol/B4: 8.00084	Sterimol/L: 18.2817

Surface and Volume Properties
Accessible surface: 613.085	Positive charged surface: 319.822	Negative charged surface: 282.109	Volume: 340.875
Hydrophobic surface: 437.424	Hydrophilic surface: 175.661

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: 0

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Ions/Tautomers related molecules: no related molecules available.