MMsINC Database Search


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MMsINC code: MMs01253395

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S=C1N2C(CCC2)=C(NC(=O)c2ccccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C20H17N3O2S/c24-18(14-8-3-1-4-9-14)21-17-16-12-7-13-22(16)20(26)23(19(17)25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.833 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.03418	SlogP: 3.0555	Reactive groups: 0

Topological Properties
Globularity: 0.0880074	Sterimol/B1: 3.54463	Sterimol/B2: 3.71606	Sterimol/B3: 3.73643
Sterimol/B4: 8.29814	Sterimol/L: 15.8974

Surface and Volume Properties
Accessible surface: 607.509	Positive charged surface: 338.646	Negative charged surface: 268.863	Volume: 338.375
Hydrophobic surface: 500.216	Hydrophilic surface: 107.293

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: 1

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Ions/Tautomers related molecules: no related molecules available.