MMsINC Database Search


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MMsINC code: MMs03286749

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1(=O)C2N(C(O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1

InChI:

InChI=1/C15H18N2O4S/c1-15(2)14(20)17-12(19)11(13(17)22(15)21)16-10(18)8-9-6-4-3-5-7-9/h3-7,11,13-14,20H,8H2,1-2H3,(H,16,18)/t11-,13-,14+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.125 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.43073	SlogP: -0.25853	Reactive groups: 0

Topological Properties
Globularity: 0.095659	Sterimol/B1: 2.32757	Sterimol/B2: 4.13073	Sterimol/B3: 4.25156
Sterimol/B4: 5.825	Sterimol/L: 15.5406

Surface and Volume Properties
Accessible surface: 524.337	Positive charged surface: 283.737	Negative charged surface: 204.068	Volume: 283.625
Hydrophobic surface: 350.757	Hydrophilic surface: 173.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.