MMsINC Database Search


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MMsINC code: MMs00682585

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)c1ccccc1Oc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.697 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -6.47481	SlogP: 5.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0249127	Sterimol/B1: 3.62336	Sterimol/B2: 3.62503	Sterimol/B3: 3.62516
Sterimol/B4: 7.6842	Sterimol/L: 19.0406

Surface and Volume Properties
Accessible surface: 641.052	Positive charged surface: 373.652	Negative charged surface: 267.4	Volume: 347.625
Hydrophobic surface: 564.804	Hydrophilic surface: 76.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.