MMsINC Database Search


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MMsINC code: MMs01173759

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)=167.813 kcal/mol

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

Topological Properties
Globularity: 0.104445	Sterimol/B1: 3.8246	Sterimol/B2: 4.55157	Sterimol/B3: 4.81012
Sterimol/B4: 7.68518	Sterimol/L: 17.4599

Surface and Volume Properties
Accessible surface: 639.953	Positive charged surface: 470.566	Negative charged surface: 169.387	Volume: 387.625
Hydrophobic surface: 539.582	Hydrophilic surface: 100.371

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.