MMsINC Database Search


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MMsINC code: MMs00861212

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H18N4O4S/c1-13-10-11-20-19(21-13)23-28(25,26)17-8-6-15(7-9-17)22-18(24)14-4-3-5-16(12-14)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)=43.7472 kcal/mol

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

Topological Properties
Globularity: 0.0488082	Sterimol/B1: 2.47812	Sterimol/B2: 2.50703	Sterimol/B3: 5.71492
Sterimol/B4: 8.24991	Sterimol/L: 20.0873

Surface and Volume Properties
Accessible surface: 650.179	Positive charged surface: 395.001	Negative charged surface: 255.178	Volume: 351.5
Hydrophobic surface: 495.09	Hydrophilic surface: 155.089

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.