MMsINC Database Search


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MMsINC code: MMs01655171

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(Cc1ccccc1)CCNC(=O)COC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O3S/c24-20(22-12-13-27-15-16-6-2-1-3-7-16)14-26-21(25)19-11-10-17-8-4-5-9-18(17)23-19/h1-11H,12-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3899 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.44042	SlogP: 3.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0151845	Sterimol/B1: 3.61719	Sterimol/B2: 3.618	Sterimol/B3: 3.91596
Sterimol/B4: 6.26162	Sterimol/L: 23.4076

Surface and Volume Properties
Accessible surface: 713.457	Positive charged surface: 417.975	Negative charged surface: 289.527	Volume: 363.625
Hydrophobic surface: 558.321	Hydrophilic surface: 155.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.