MMsINC Database Search


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MMsINC code: MMs01465714

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H18N4O4S/c1-27-16-7-3-14(4-8-16)13-18(24)22-15-5-9-17(10-6-15)28(25,26)23-19-20-11-2-12-21-19/h2-12H,13H2,1H3,(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)=48.1826 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.63316	SlogP: 2.46717	Reactive groups: 0

Topological Properties
Globularity: 0.0488598	Sterimol/B1: 3.00462	Sterimol/B2: 3.69225	Sterimol/B3: 4.94469
Sterimol/B4: 5.75372	Sterimol/L: 20.4135

Surface and Volume Properties
Accessible surface: 649.811	Positive charged surface: 421.878	Negative charged surface: 227.933	Volume: 352.75
Hydrophobic surface: 486.401	Hydrophilic surface: 163.41

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.