MMsINC Database Search


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MMsINC code: MMs00850334

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C15H20N2O3S/c1-11-3-2-8-17(10-11)21(19,20)13-5-6-14-12(9-13)4-7-15(18)16-14/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6898 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.52224	SlogP: 1.99187	Reactive groups: 0

Topological Properties
Globularity: 0.0870825	Sterimol/B1: 2.53947	Sterimol/B2: 3.06258	Sterimol/B3: 5.22631
Sterimol/B4: 5.92978	Sterimol/L: 15.5247

Surface and Volume Properties
Accessible surface: 518.354	Positive charged surface: 338.009	Negative charged surface: 180.345	Volume: 280.5
Hydrophobic surface: 370.482	Hydrophilic surface: 147.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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.