MMsINC Database Search


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MMsINC code: MMs02749034

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C19H30N2O3S/c1-15(2)14-20-25(23,24)18-11-8-16(9-12-18)10-13-19(22)21-17-6-4-3-5-7-17/h8-9,11-12,15,17,20H,3-7,10,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8188 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -3.51427	SlogP: 3.00237	Reactive groups: 0

Topological Properties
Globularity: 0.0336263	Sterimol/B1: 1.969	Sterimol/B2: 3.79789	Sterimol/B3: 5.59678
Sterimol/B4: 5.97517	Sterimol/L: 20.8237

Surface and Volume Properties
Accessible surface: 672.848	Positive charged surface: 455.723	Negative charged surface: 217.126	Volume: 361.625
Hydrophobic surface: 518.088	Hydrophilic surface: 154.76

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

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.