MMsINC Database Search


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MMsINC code: MMs03706668

Type: Neutral
Formula: C₂₀H₂₉NO₃S

SMILES:

S1CC(N(C(=O)CCc2ccccc2)C1CCC)C(OCCCC)=O

InChI:

InChI=1/C20H29NO3S/c1-3-5-14-24-20(23)17-15-25-19(9-4-2)21(17)18(22)13-12-16-10-7-6-8-11-16/h6-8,10-11,17,19H,3-5,9,12-15H2,1-2H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9001 kcal/mol

Physical Properties
Molecular Weight: 363.522 g/mol	logS: -4.88643	SlogP: 4.03267	Reactive groups: 0

Topological Properties
Globularity: 0.0642248	Sterimol/B1: 3.525	Sterimol/B2: 3.7653	Sterimol/B3: 3.79299
Sterimol/B4: 7.57195	Sterimol/L: 18.5535

Surface and Volume Properties
Accessible surface: 686.028	Positive charged surface: 462.292	Negative charged surface: 223.735	Volume: 366.125
Hydrophobic surface: 564.356	Hydrophilic surface: 121.672

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.