MMsINC Database Search


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MMsINC code: MMs03743768

Type: Neutral
Formula: C₂₇H₂₀N₂O₂S₂

SMILES:

S1\C(=C/c2ccc(OCc3c4c(ccc3)cccc4)cc2)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C27H20N2O2S2/c30-26-25(33-27(32)29(26)17-20-5-4-14-28-16-20)15-19-10-12-23(13-11-19)31-18-22-8-3-7-21-6-1-2-9-24(21)22/h1-16H,17-18H2/b25-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.199 kcal/mol

Physical Properties
Molecular Weight: 468.601 g/mol	logS: -8.44387	SlogP: 6.748	Reactive groups: 0

Topological Properties
Globularity: 0.0288206	Sterimol/B1: 2.67657	Sterimol/B2: 3.52956	Sterimol/B3: 4.50351
Sterimol/B4: 8.26124	Sterimol/L: 21.7631

Surface and Volume Properties
Accessible surface: 746.497	Positive charged surface: 386.877	Negative charged surface: 348.806	Volume: 433
Hydrophobic surface: 600.758	Hydrophilic surface: 145.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.