MMsINC Database Search


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MMsINC code: MMs01145029

Type: Neutral
Formula: C₂₂H₂₇NO₃S

SMILES:

S1CC(N(C(=O)c2cc3c(cc2)cccc3)C1C(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C22H27NO3S/c1-14(2)12-26-22(25)19-13-27-21(15(3)4)23(19)20(24)18-10-9-16-7-5-6-8-17(16)11-18/h5-11,14-15,19,21H,12-13H2,1-4H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.614 kcal/mol

Physical Properties
Molecular Weight: 385.528 g/mol	logS: -6.19402	SlogP: 4.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0938385	Sterimol/B1: 3.3491	Sterimol/B2: 3.65599	Sterimol/B3: 4.63842
Sterimol/B4: 7.80382	Sterimol/L: 17.5481

Surface and Volume Properties
Accessible surface: 643.495	Positive charged surface: 402.057	Negative charged surface: 232.85	Volume: 377.75
Hydrophobic surface: 501.106	Hydrophilic surface: 142.389

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.