MMsINC Database Search


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MMsINC code: MMs01081826

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C=C\C(OCC)=O)cc1

InChI:

InChI=1/C18H20N4O5S/c1-4-27-17(24)10-9-16(23)21-14-5-7-15(8-6-14)28(25,26)22-18-19-12(2)11-13(3)20-18/h5-11H,4H2,1-3H3,(H,21,23)(H,19,20,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4503 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -4.62139	SlogP: 1.95204	Reactive groups: 0

Topological Properties
Globularity: 0.0359326	Sterimol/B1: 3.90628	Sterimol/B2: 4.54128	Sterimol/B3: 4.68416
Sterimol/B4: 5.73803	Sterimol/L: 22.2235

Surface and Volume Properties
Accessible surface: 679.557	Positive charged surface: 395.915	Negative charged surface: 283.642	Volume: 357.125
Hydrophobic surface: 454.778	Hydrophilic surface: 224.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.