MMsINC Database Search


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MMsINC code: MMs00382566

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C20H18N4O2S/c25-18(22-12-16-8-5-11-26-16)14-27-20-23-17-9-4-10-21-19(17)24(20)13-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2057 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -6.76059	SlogP: 4.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0493494	Sterimol/B1: 2.40613	Sterimol/B2: 2.57815	Sterimol/B3: 5.06438
Sterimol/B4: 9.99101	Sterimol/L: 18.2713

Surface and Volume Properties
Accessible surface: 661.315	Positive charged surface: 395.769	Negative charged surface: 265.546	Volume: 357.625
Hydrophobic surface: 536.172	Hydrophilic surface: 125.143

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.