MMsINC Database Search


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MMsINC code: MMs02051420

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)c1cc(ccc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O2S/c1-14-5-4-6-17(13-14)20(24)22-12-11-19-15(2)23-21(26-19)16-7-9-18(25-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4469 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.90628	SlogP: 4.40801	Reactive groups: 0

Topological Properties
Globularity: 0.0337558	Sterimol/B1: 2.19892	Sterimol/B2: 2.71292	Sterimol/B3: 5.25351
Sterimol/B4: 7.07933	Sterimol/L: 22.3799

Surface and Volume Properties
Accessible surface: 676.861	Positive charged surface: 420.026	Negative charged surface: 256.836	Volume: 359.125
Hydrophobic surface: 608.847	Hydrophilic surface: 68.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.