MMsINC Database Search


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MMsINC code: MMs02775713

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H30N2O3S/c1-6-16(5)20-19(22)17-7-9-21(10-8-17)25(23,24)18-14(3)11-13(2)12-15(18)4/h11-12,16-17H,6-10H2,1-5H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7172 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -3.43092	SlogP: 2.92726	Reactive groups: 0

Topological Properties
Globularity: 0.167761	Sterimol/B1: 4.71978	Sterimol/B2: 4.75706	Sterimol/B3: 4.76627
Sterimol/B4: 5.91246	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 613.28	Positive charged surface: 407.143	Negative charged surface: 206.137	Volume: 358.75
Hydrophobic surface: 500.924	Hydrophilic surface: 112.356

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.