MMsINC Database Search


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MMsINC code: MMs01315120

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S(C(C(=O)Nc1cc(ccc1C)C)c1ccccc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C21H20N2O2S/c1-15-11-12-16(2)18(14-15)22-21(24)20(17-8-4-3-5-9-17)26-19-10-6-7-13-23(19)25/h3-14,20H,1-2H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.066 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.19141	SlogP: 4.50444	Reactive groups: 0

Topological Properties
Globularity: 0.14501	Sterimol/B1: 2.78514	Sterimol/B2: 3.21189	Sterimol/B3: 6.63996
Sterimol/B4: 7.23207	Sterimol/L: 16.5994

Surface and Volume Properties
Accessible surface: 621.429	Positive charged surface: 339.047	Negative charged surface: 282.382	Volume: 353
Hydrophobic surface: 548.616	Hydrophilic surface: 72.813

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

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.