MMsINC Database Search


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MMsINC code: MMs03159329

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCCC

InChI:

InChI=1/C15H20N2O3S/c1-3-8-16-14(20)12-9-21-15(17(12)10(2)18)11-6-4-5-7-13(11)19/h4-7,12,15,19H,3,8-9H2,1-2H3,(H,16,20)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.554 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.79343	SlogP: 1.9764	Reactive groups: 0

Topological Properties
Globularity: 0.0970813	Sterimol/B1: 3.27684	Sterimol/B2: 3.51308	Sterimol/B3: 4.8434
Sterimol/B4: 5.38814	Sterimol/L: 16.4947

Surface and Volume Properties
Accessible surface: 536.603	Positive charged surface: 347.205	Negative charged surface: 189.399	Volume: 289.75
Hydrophobic surface: 386.338	Hydrophilic surface: 150.265

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

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.