MMsINC Database Search


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MMsINC code: MMs01239548

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H20N4O3S/c1-14(2)15-4-6-16(7-5-15)19(25)23-17-8-10-18(11-9-17)28(26,27)24-20-21-12-3-13-22-20/h3-14H,1-2H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.84 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.02567	SlogP: 3.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0333231	Sterimol/B1: 2.55923	Sterimol/B2: 4.53419	Sterimol/B3: 4.90364
Sterimol/B4: 6.0794	Sterimol/L: 19.2959

Surface and Volume Properties
Accessible surface: 652.17	Positive charged surface: 389.698	Negative charged surface: 262.472	Volume: 360.25
Hydrophobic surface: 460.593	Hydrophilic surface: 191.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.