MMsINC Database Search


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MMsINC code: MMs01144559

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S1CC(N(C(=O)CCC)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C18H25NO3S/c1-3-5-12-22-18(21)15-13-23-17(14-10-7-6-8-11-14)19(15)16(20)9-4-2/h6-8,10-11,15,17H,3-5,9,12-13H2,1-2H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1444 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -4.62319	SlogP: 3.8681	Reactive groups: 0

Topological Properties
Globularity: 0.0917156	Sterimol/B1: 4.08874	Sterimol/B2: 4.41538	Sterimol/B3: 5.7012
Sterimol/B4: 5.76208	Sterimol/L: 17.4208

Surface and Volume Properties
Accessible surface: 607.233	Positive charged surface: 416.2	Negative charged surface: 191.033	Volume: 333.75
Hydrophobic surface: 485.684	Hydrophilic surface: 121.549

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

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.