MMsINC Database Search


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MMsINC code: MMs03811158

Type: Neutral
Formula: C₁₇H₂₃NO₂S

SMILES:

S(C1N(CCCC)C(=O)C(C)=C1C)c1ccc(OC)cc1

InChI:

InChI=1/C17H23NO2S/c1-5-6-11-18-16(19)12(2)13(3)17(18)21-15-9-7-14(20-4)8-10-15/h7-10,17H,5-6,11H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7784 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -4.13673	SlogP: 4.0921	Reactive groups: 0

Topological Properties
Globularity: 0.126266	Sterimol/B1: 2.31394	Sterimol/B2: 2.34086	Sterimol/B3: 5.82371
Sterimol/B4: 9.4089	Sterimol/L: 15.1396

Surface and Volume Properties
Accessible surface: 578.904	Positive charged surface: 384.335	Negative charged surface: 194.569	Volume: 311.75
Hydrophobic surface: 480.394	Hydrophilic surface: 98.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.