MMsINC Database Search


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MMsINC code: MMs00224263

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1nc2c(cc1C)cc1OCOc1c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.891 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.73902	SlogP: 4.61956	Reactive groups: 0

Topological Properties
Globularity: 0.0429253	Sterimol/B1: 2.36526	Sterimol/B2: 4.59502	Sterimol/B3: 5.45748
Sterimol/B4: 6.34919	Sterimol/L: 18.811

Surface and Volume Properties
Accessible surface: 639.642	Positive charged surface: 396.918	Negative charged surface: 238.084	Volume: 354.75
Hydrophobic surface: 515.703	Hydrophilic surface: 123.939

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.