MMsINC Database Search


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MMsINC code: MMs00379925

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc2c(cc1CC)cc1OCOc1c2

InChI:

InChI=1/C21H20N2O4S/c1-3-13-7-14-8-18-19(27-12-26-18)10-17(14)23-21(13)28-11-20(24)22-15-5-4-6-16(9-15)25-2/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)=104.027 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.98368	SlogP: 4.26527	Reactive groups: 0

Topological Properties
Globularity: 0.0226233	Sterimol/B1: 2.10713	Sterimol/B2: 2.55423	Sterimol/B3: 4.37971
Sterimol/B4: 9.93539	Sterimol/L: 19.7172

Surface and Volume Properties
Accessible surface: 672.881	Positive charged surface: 449	Negative charged surface: 218.794	Volume: 362.75
Hydrophobic surface: 503.924	Hydrophilic surface: 168.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.