MMsINC Database Search


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MMsINC code: MMs01173757

Type: Neutral
Formula: C₂₂H₃₁NO₃S

SMILES:

S1CC(N(C(=O)c2ccc(cc2)CCCC)C1C1CCCCC1)C(OC)=O

InChI:

InChI=1/C22H31NO3S/c1-3-4-8-16-11-13-17(14-12-16)20(24)23-19(22(25)26-2)15-27-21(23)18-9-6-5-7-10-18/h11-14,18-19,21H,3-10,15H2,1-2H3/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.305 kcal/mol

Physical Properties
Molecular Weight: 389.56 g/mol	logS: -7.04859	SlogP: 4.66617	Reactive groups: 0

Topological Properties
Globularity: 0.0534766	Sterimol/B1: 2.69176	Sterimol/B2: 3.7564	Sterimol/B3: 4.223
Sterimol/B4: 6.79858	Sterimol/L: 18.9761

Surface and Volume Properties
Accessible surface: 660.596	Positive charged surface: 479.223	Negative charged surface: 181.373	Volume: 383.75
Hydrophobic surface: 568.915	Hydrophilic surface: 91.681

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.