MMsINC Database Search


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MMsINC code: MMs03577652

Type: Neutral
Formula: C₁₉H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)COc2ncnc3c2cccc3)c(OC)cc1

InChI:

InChI=1/C19H20N4O5S/c1-23(2)29(25,26)13-8-9-17(27-3)16(10-13)22-18(24)11-28-19-14-6-4-5-7-15(14)20-12-21-19/h4-10,12H,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2205 kcal/mol

Physical Properties
Molecular Weight: 416.458 g/mol	logS: -4.45643	SlogP: 1.9062	Reactive groups: 0

Topological Properties
Globularity: 0.0501473	Sterimol/B1: 2.17256	Sterimol/B2: 2.2311	Sterimol/B3: 5.21292
Sterimol/B4: 10.2694	Sterimol/L: 18.0058

Surface and Volume Properties
Accessible surface: 683.711	Positive charged surface: 481.421	Negative charged surface: 196.672	Volume: 368.125
Hydrophobic surface: 507.077	Hydrophilic surface: 176.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.