MMsINC Database Search


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MMsINC code: MMs00481098

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(CCC(N1Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C20H22N2O2S/c1-14-7-9-16(10-8-14)21-19(23)18(11-12-25-2)22-13-15-5-3-4-6-17(15)20(22)24/h3-10,18H,11-13H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1779 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.21142	SlogP: 3.97762	Reactive groups: 0

Topological Properties
Globularity: 0.0665003	Sterimol/B1: 3.83829	Sterimol/B2: 3.91596	Sterimol/B3: 4.73078
Sterimol/B4: 8.00234	Sterimol/L: 16.3266

Surface and Volume Properties
Accessible surface: 645.873	Positive charged surface: 377.327	Negative charged surface: 268.546	Volume: 346.25
Hydrophobic surface: 551.222	Hydrophilic surface: 94.651

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.