MMsINC Database Search


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MMsINC code: MMs03280746

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2)CC)CC1

InChI:

InChI=1/C14H19NO4S/c1-2-11-3-5-13(6-4-11)19-9-14(16)15-12-7-8-20(17,18)10-12/h3-6,12H,2,7-10H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3034 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -3.05875	SlogP: 0.93107	Reactive groups: 0

Topological Properties
Globularity: 0.0367757	Sterimol/B1: 2.79158	Sterimol/B2: 3.29108	Sterimol/B3: 4.31352
Sterimol/B4: 4.32318	Sterimol/L: 17.9673

Surface and Volume Properties
Accessible surface: 550.232	Positive charged surface: 332.5	Negative charged surface: 217.732	Volume: 272.125
Hydrophobic surface: 395.307	Hydrophilic surface: 154.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.