MMsINC Database Search


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MMsINC code: MMs02790203

Type: Neutral
Formula: C₂₇H₂₁NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)c2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C27H21NO4S/c1-17-10-13-19(14-11-17)33(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-18(20)12-15-25(26)29/h2-16,28-30H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.1 kcal/mol

Physical Properties
Molecular Weight: 455.534 g/mol	logS: -8.97888	SlogP: 6.18042	Reactive groups: 0

Topological Properties
Globularity: 0.199884	Sterimol/B1: 2.52781	Sterimol/B2: 3.00906	Sterimol/B3: 7.08137
Sterimol/B4: 9.49614	Sterimol/L: 16.0737

Surface and Volume Properties
Accessible surface: 677.582	Positive charged surface: 337.123	Negative charged surface: 322.927	Volume: 418.625
Hydrophobic surface: 552.71	Hydrophilic surface: 124.872

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.