MMsINC Database Search


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MMsINC code: MMs00213365

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C21H20N2O3S/c1-12-6-15-7-14(3)21(23-17(15)8-13(12)2)27-10-20(24)22-16-4-5-18-19(9-16)26-11-25-18/h4-9H,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.9 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.36592	SlogP: 4.61956	Reactive groups: 0

Topological Properties
Globularity: 0.0111565	Sterimol/B1: 2.73878	Sterimol/B2: 2.85383	Sterimol/B3: 3.93036
Sterimol/B4: 7.42685	Sterimol/L: 20.6148

Surface and Volume Properties
Accessible surface: 658.895	Positive charged surface: 408.757	Negative charged surface: 244.545	Volume: 355.625
Hydrophobic surface: 514.538	Hydrophilic surface: 144.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.