MMsINC Database Search


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MMsINC code: MMs01162240

Type: Neutral
Formula: C₁₆H₂₃NO₃S

SMILES:

S1CCN(C(=O)CCCC)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C16H23NO3S/c1-4-5-6-15(18)17-9-10-21-16(17)13-8-7-12(19-2)11-14(13)20-3/h7-8,11,16H,4-6,9-10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6369 kcal/mol

Physical Properties
Molecular Weight: 309.43 g/mol	logS: -3.7868	SlogP: 3.5635	Reactive groups: 0

Topological Properties
Globularity: 0.14459	Sterimol/B1: 3.06315	Sterimol/B2: 4.26983	Sterimol/B3: 5.13501
Sterimol/B4: 7.72463	Sterimol/L: 14.9314

Surface and Volume Properties
Accessible surface: 567.958	Positive charged surface: 442.485	Negative charged surface: 125.473	Volume: 305.375
Hydrophobic surface: 474.957	Hydrophilic surface: 93.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.