MMsINC Database Search


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MMsINC code: MMs00453114

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(CCC(NC(=O)Nc1ccc(OCC)cc1)C(OC)=O)C

InChI:

InChI=1/C15H22N2O4S/c1-4-21-12-7-5-11(6-8-12)16-15(19)17-13(9-10-22-3)14(18)20-2/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2187 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -3.4076	SlogP: 2.5015	Reactive groups: 0

Topological Properties
Globularity: 0.0307356	Sterimol/B1: 2.5623	Sterimol/B2: 3.71133	Sterimol/B3: 6.02302
Sterimol/B4: 6.41664	Sterimol/L: 18.0488

Surface and Volume Properties
Accessible surface: 629.102	Positive charged surface: 427.901	Negative charged surface: 201.201	Volume: 311.5
Hydrophobic surface: 475.036	Hydrophilic surface: 154.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.