MMsINC Database Search


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MMsINC code: MMs01981437

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H18N4O4S/c1-13-4-3-5-14(10-13)19(24)22-15-6-8-16(9-7-15)28(25,26)23-17-11-18(27-2)21-12-20-17/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)=45.0954 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -5.06639	SlogP: 2.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0388568	Sterimol/B1: 2.57503	Sterimol/B2: 4.47993	Sterimol/B3: 5.2914
Sterimol/B4: 5.78436	Sterimol/L: 19.8139

Surface and Volume Properties
Accessible surface: 652.437	Positive charged surface: 397.376	Negative charged surface: 255.061	Volume: 353.125
Hydrophobic surface: 472.571	Hydrophilic surface: 179.866

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.