MMsINC Database Search


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MMsINC code: MMs02557508

Type: Neutral
Formula: C₂₁H₂₀N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccc(cc2)C(OC)=O)cc1

InChI:

InChI=1/C21H20N4O5S/c1-13-12-14(2)23-21(22-13)25-31(28,29)18-10-8-17(9-11-18)24-19(26)15-4-6-16(7-5-15)20(27)30-3/h4-12H,1-3H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4642 kcal/mol

Physical Properties
Molecular Weight: 440.48 g/mol	logS: -5.52982	SlogP: 2.93314	Reactive groups: 0

Topological Properties
Globularity: 0.034817	Sterimol/B1: 2.30095	Sterimol/B2: 2.70442	Sterimol/B3: 5.53914
Sterimol/B4: 8.02678	Sterimol/L: 21.3617

Surface and Volume Properties
Accessible surface: 692.392	Positive charged surface: 408.995	Negative charged surface: 283.398	Volume: 388.375
Hydrophobic surface: 511.651	Hydrophilic surface: 180.741

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.