MMsINC Database Search


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MMsINC code: MMs03030428

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)N1CCCC1)Cc1ccccc1C

InChI:

InChI=1/C21H22N2O2S/c1-15-6-2-3-7-17(15)13-23-18-12-16(21(25)22-10-4-5-11-22)8-9-19(18)26-14-20(23)24/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.855 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.48556	SlogP: 4.13632	Reactive groups: 0

Topological Properties
Globularity: 0.118706	Sterimol/B1: 2.02996	Sterimol/B2: 3.07563	Sterimol/B3: 6.64353
Sterimol/B4: 8.75443	Sterimol/L: 13.931

Surface and Volume Properties
Accessible surface: 605.646	Positive charged surface: 386.312	Negative charged surface: 219.334	Volume: 348.125
Hydrophobic surface: 493.512	Hydrophilic surface: 112.134

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

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Ions/Tautomers related molecules: no related molecules available.