MMsINC Database Search


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MMsINC code: MMs02154465

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccccc1C(OC)=O

InChI:

InChI=1/C16H18N4O4S/c1-24-15(21)13-5-2-3-6-14(13)25(22,23)20-11-9-19(10-12-20)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.605 kcal/mol

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -3.05536	SlogP: 0.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0729718	Sterimol/B1: 3.3187	Sterimol/B2: 3.93156	Sterimol/B3: 4.01018
Sterimol/B4: 6.09367	Sterimol/L: 17.6302

Surface and Volume Properties
Accessible surface: 567.965	Positive charged surface: 419.691	Negative charged surface: 148.274	Volume: 316.625
Hydrophobic surface: 467.05	Hydrophilic surface: 100.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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.