MMsINC Database Search


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MMsINC code: MMs01680098

Type: Neutral
Formula: C₂₀H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NC1CCCCCC1

InChI:

InChI=1/C20H30N2O4S/c23-20(21-18-5-3-1-2-4-6-18)12-9-17-7-10-19(11-8-17)27(24,25)22-13-15-26-16-14-22/h7-8,10-11,18H,1-6,9,12-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7978 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -3.6658	SlogP: 2.47907	Reactive groups: 0

Topological Properties
Globularity: 0.0301148	Sterimol/B1: 3.03987	Sterimol/B2: 3.73257	Sterimol/B3: 3.82876
Sterimol/B4: 4.80433	Sterimol/L: 21.1492

Surface and Volume Properties
Accessible surface: 676.182	Positive charged surface: 488.133	Negative charged surface: 188.05	Volume: 376.25
Hydrophobic surface: 569.927	Hydrophilic surface: 106.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.