MMsINC Database Search


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MMsINC code: MMs00917599

Type: Neutral
Formula: C₁₅H₂₆N₂O₄S

SMILES:

S(CCC(NC(=O)CNC(=O)C1CCCCC1)C(OC)=O)C

InChI:

InChI=1/C15H26N2O4S/c1-21-15(20)12(8-9-22-2)17-13(18)10-16-14(19)11-6-4-3-5-7-11/h11-12H,3-10H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9476 kcal/mol

Physical Properties
Molecular Weight: 330.449 g/mol	logS: -3.39202	SlogP: 1.0938	Reactive groups: 0

Topological Properties
Globularity: 0.038486	Sterimol/B1: 2.00605	Sterimol/B2: 3.43477	Sterimol/B3: 3.48421
Sterimol/B4: 10.3301	Sterimol/L: 17.394

Surface and Volume Properties
Accessible surface: 635.164	Positive charged surface: 461.203	Negative charged surface: 173.961	Volume: 321.25
Hydrophobic surface: 486.421	Hydrophilic surface: 148.743

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.