MMsINC Database Search


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MMsINC code: MMs01318712

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(CC(=O)N1CC(CCC1)C(OCC)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H20N2O4S/c1-2-22-16(21)12-6-5-9-19(10-12)15(20)11-24-17-18-13-7-3-4-8-14(13)23-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3151 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.74885	SlogP: 2.7216	Reactive groups: 0

Topological Properties
Globularity: 0.0170546	Sterimol/B1: 2.09351	Sterimol/B2: 2.66587	Sterimol/B3: 3.40818
Sterimol/B4: 7.10229	Sterimol/L: 20.5379

Surface and Volume Properties
Accessible surface: 623.442	Positive charged surface: 402.928	Negative charged surface: 220.513	Volume: 320.25
Hydrophobic surface: 454.754	Hydrophilic surface: 168.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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.