MMsINC Database Search


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MMsINC code: MMs01658942

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O4S/c23-17(21-18-19-15-6-1-2-7-16(15)20-18)13-4-3-5-14(12-13)27(24,25)22-8-10-26-11-9-22/h1-7,12H,8-11H2,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6617 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -4.58135	SlogP: 1.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0280892	Sterimol/B1: 3.22105	Sterimol/B2: 3.27063	Sterimol/B3: 4.03918
Sterimol/B4: 7.54643	Sterimol/L: 19.3472

Surface and Volume Properties
Accessible surface: 621.694	Positive charged surface: 375.062	Negative charged surface: 246.632	Volume: 333.75
Hydrophobic surface: 456.065	Hydrophilic surface: 165.629

Pharmacophoric Properties
Hydrogen bond donors: 3	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.