MMsINC Database Search


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MMsINC code: MMs00239458

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc2cc(ccc2cc1CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6855 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.40722	SlogP: 4.56509	Reactive groups: 0

Topological Properties
Globularity: 0.0204103	Sterimol/B1: 2.1071	Sterimol/B2: 2.55374	Sterimol/B3: 4.09254
Sterimol/B4: 10.0765	Sterimol/L: 19.5393

Surface and Volume Properties
Accessible surface: 655.064	Positive charged surface: 416.652	Negative charged surface: 233.01	Volume: 354.75
Hydrophobic surface: 497.485	Hydrophilic surface: 157.579

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.