MMsINC Database Search


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MMsINC code: MMs00160535

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)C(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H20N2O2S/c1-15-6-8-16(9-7-15)20(24)23-14-18(17-4-2-3-5-19(17)23)21(26)22-10-12-25-13-11-22/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.671 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.00144	SlogP: 3.64592	Reactive groups: 0

Topological Properties
Globularity: 0.152771	Sterimol/B1: 2.53075	Sterimol/B2: 2.76126	Sterimol/B3: 5.898
Sterimol/B4: 7.63032	Sterimol/L: 16.1429

Surface and Volume Properties
Accessible surface: 609.474	Positive charged surface: 357.464	Negative charged surface: 249.788	Volume: 353.75
Hydrophobic surface: 498.69	Hydrophilic surface: 110.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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.