MMsINC Database Search


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MMsINC code: MMs00215934

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H18N4O4S/c1-2-27-16-8-4-14(5-9-16)18(24)22-15-6-10-17(11-7-15)28(25,26)23-19-20-12-3-13-21-19/h3-13H,2H2,1H3,(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)=44.3794 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.8989	SlogP: 2.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0222829	Sterimol/B1: 3.15059	Sterimol/B2: 3.86427	Sterimol/B3: 4.14061
Sterimol/B4: 6.49757	Sterimol/L: 19.9889

Surface and Volume Properties
Accessible surface: 644.453	Positive charged surface: 388.346	Negative charged surface: 256.107	Volume: 351.375
Hydrophobic surface: 466.147	Hydrophilic surface: 178.306

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.