MMsINC Database Search


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MMsINC code: MMs03512161

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cccnc1)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c19-16(14-5-4-10-17-13-14)8-11-18(12-9-16)22(20,21)15-6-2-1-3-7-15/h1-7,10,13,19H,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6306 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.15804	SlogP: 2.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0744475	Sterimol/B1: 2.62888	Sterimol/B2: 3.38433	Sterimol/B3: 4.31239
Sterimol/B4: 5.14332	Sterimol/L: 16.8733

Surface and Volume Properties
Accessible surface: 521.046	Positive charged surface: 315.1	Negative charged surface: 205.947	Volume: 289.5
Hydrophobic surface: 425.379	Hydrophilic surface: 95.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.