MMsINC Database Search


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MMsINC code: MMs02051331

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

s1c(nc(C)c1CCNS(=O)(=O)c1cc(C)c(OC)cc1)-c1cccnc1

InChI:

InChI=1/C19H21N3O3S2/c1-13-11-16(6-7-17(13)25-3)27(23,24)21-10-8-18-14(2)22-19(26-18)15-5-4-9-20-12-15/h4-7,9,11-12,21H,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6664 kcal/mol

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -4.02654	SlogP: 3.35151	Reactive groups: 0

Topological Properties
Globularity: 0.0795656	Sterimol/B1: 2.37147	Sterimol/B2: 5.27298	Sterimol/B3: 5.30653
Sterimol/B4: 6.30957	Sterimol/L: 17.7838

Surface and Volume Properties
Accessible surface: 674.703	Positive charged surface: 437.249	Negative charged surface: 237.455	Volume: 367.5
Hydrophobic surface: 557.442	Hydrophilic surface: 117.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.