MMsINC Database Search


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MMsINC code: MMs03652255

Type: Neutral
Formula: C₁₉H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NC1CCN(CC1)C(OCC)=O)c1ccc(cc1)CCCCC

InChI:

InChI=1/C19H30N2O4S/c1-3-5-6-7-16-8-10-18(11-9-16)26(23,24)20-17-12-14-21(15-13-17)19(22)25-4-2/h8-11,17,20H,3-7,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.02005 kcal/mol

Physical Properties
Molecular Weight: 382.525 g/mol	logS: -4.78065	SlogP: 3.31847	Reactive groups: 0

Topological Properties
Globularity: 0.0471553	Sterimol/B1: 3.20114	Sterimol/B2: 4.22497	Sterimol/B3: 4.95881
Sterimol/B4: 8.35068	Sterimol/L: 18.9718

Surface and Volume Properties
Accessible surface: 687.391	Positive charged surface: 482.331	Negative charged surface: 205.06	Volume: 372.875
Hydrophobic surface: 524.672	Hydrophilic surface: 162.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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.