MMsINC Database Search


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MMsINC code: MMs02043579

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(=O)(=O)(NC(NCCc1c2cc(OC)ccc2[nH]c1C)=N)c1ccccc1

InChI:

InChI=1/C19H22N4O3S/c1-13-16(17-12-14(26-2)8-9-18(17)22-13)10-11-21-19(20)23-27(24,25)15-6-4-3-5-7-15/h3-9,12,22H,10-11H2,1-2H3,(H3,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.80931 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -4.33508	SlogP: 2.53026	Reactive groups: 0

Topological Properties
Globularity: 0.0787644	Sterimol/B1: 2.21243	Sterimol/B2: 3.06412	Sterimol/B3: 5.40173
Sterimol/B4: 8.7794	Sterimol/L: 18.0759

Surface and Volume Properties
Accessible surface: 662.737	Positive charged surface: 402.295	Negative charged surface: 255.736	Volume: 356.75
Hydrophobic surface: 489.118	Hydrophilic surface: 173.619

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.