MMsINC Database Search


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MMsINC code: MMs01291765

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccccc3OC)ccc1O)cccc2

InChI:

InChI=1/C21H16N2O3S/c1-26-18-8-4-2-6-14(18)20(25)22-13-10-11-17(24)15(12-13)21-23-16-7-3-5-9-19(16)27-21/h2-12,24H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.98 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -6.41407	SlogP: 4.9298	Reactive groups: 0

Topological Properties
Globularity: 0.023846	Sterimol/B1: 2.09295	Sterimol/B2: 2.14993	Sterimol/B3: 4.26309
Sterimol/B4: 9.55584	Sterimol/L: 18.4146

Surface and Volume Properties
Accessible surface: 635.735	Positive charged surface: 380.679	Negative charged surface: 255.057	Volume: 342.875
Hydrophobic surface: 539.473	Hydrophilic surface: 96.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.