MMsINC Database Search


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MMsINC code: MMs00985475

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C21H20N2O3S/c1-15-18(22-21(26-15)17-8-3-2-4-9-17)13-27(25)14-20(24)23-12-11-16-7-5-6-10-19(16)23/h2-10H,11-14H2,1H3/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.653 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.6599	SlogP: 3.75439	Reactive groups: 0

Topological Properties
Globularity: 0.0713253	Sterimol/B1: 2.24922	Sterimol/B2: 3.46889	Sterimol/B3: 5.57704
Sterimol/B4: 7.89375	Sterimol/L: 19.8689

Surface and Volume Properties
Accessible surface: 657.57	Positive charged surface: 402.675	Negative charged surface: 254.894	Volume: 355.125
Hydrophobic surface: 572.635	Hydrophilic surface: 84.935

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.