MMsINC Database Search


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MMsINC code: MMs00869745

Type: Neutral
Formula: C₂₂H₂₇NOS₂

SMILES:

s1c2c(nc1SCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)cccc2

InChI:

InChI=1/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-25-20-23-17-9-7-8-10-18(17)26-20/h7-12,24H,13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.229 kcal/mol

Physical Properties
Molecular Weight: 385.596 g/mol	logS: -8.51134	SlogP: 7.1556	Reactive groups: 0

Topological Properties
Globularity: 0.0665063	Sterimol/B1: 2.42942	Sterimol/B2: 3.82392	Sterimol/B3: 4.07529
Sterimol/B4: 9.76652	Sterimol/L: 17.1329

Surface and Volume Properties
Accessible surface: 664.113	Positive charged surface: 386.226	Negative charged surface: 277.887	Volume: 384.875
Hydrophobic surface: 477.89	Hydrophilic surface: 186.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.