MMsINC Database Search


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MMsINC code: MMs00682614

Type: Neutral
Formula: C₂₃H₁₈N₂O₃S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccc(OC(=O)C)cc2)cc1)C

InChI:

InChI=1/C23H18N2O3S/c1-14-3-12-20-21(13-14)29-23(25-20)17-4-8-18(9-5-17)24-22(27)16-6-10-19(11-7-16)28-15(2)26/h3-13H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.64 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -7.55308	SlogP: 5.44932	Reactive groups: 0

Topological Properties
Globularity: 0.00637765	Sterimol/B1: 3.07207	Sterimol/B2: 3.10215	Sterimol/B3: 4.01416
Sterimol/B4: 4.34154	Sterimol/L: 24.382

Surface and Volume Properties
Accessible surface: 697.53	Positive charged surface: 370.76	Negative charged surface: 326.77	Volume: 373.75
Hydrophobic surface: 593.255	Hydrophilic surface: 104.275

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.