MMsINC Database Search


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MMsINC code: MMs00278401

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C19H18N4O4S/c1-13-11-12-20-19(21-13)23-28(25,26)15-9-7-14(8-10-15)22-18(24)16-5-3-4-6-17(16)27-2/h3-12H,1-2H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9303 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.88508	SlogP: 2.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0631377	Sterimol/B1: 2.46516	Sterimol/B2: 2.59952	Sterimol/B3: 5.69666
Sterimol/B4: 8.64222	Sterimol/L: 17.1103

Surface and Volume Properties
Accessible surface: 647.961	Positive charged surface: 398.155	Negative charged surface: 249.806	Volume: 352.875
Hydrophobic surface: 506.59	Hydrophilic surface: 141.371

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.