MMsINC Database Search


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MMsINC code: MMs02343480

Type: Neutral
Formula: C₂₇H₂₁NO₂S

SMILES:

S(C(=O)N(C)C)c1ccc(cc1)-c1c2c3c(ccc2oc1-c1ccccc1)cccc3

InChI:

InChI=1/C27H21NO2S/c1-28(2)27(29)31-21-15-12-19(13-16-21)24-25-22-11-7-6-8-18(22)14-17-23(25)30-26(24)20-9-4-3-5-10-20/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.571 kcal/mol

Physical Properties
Molecular Weight: 423.536 g/mol	logS: -10.6736	SlogP: 7.6937	Reactive groups: 0

Topological Properties
Globularity: 0.060225	Sterimol/B1: 2.38375	Sterimol/B2: 4.79252	Sterimol/B3: 6.46979
Sterimol/B4: 9.00734	Sterimol/L: 16.6365

Surface and Volume Properties
Accessible surface: 693.489	Positive charged surface: 435.456	Negative charged surface: 244.12	Volume: 413.125
Hydrophobic surface: 639.012	Hydrophilic surface: 54.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.