MMsINC Database Search


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MMsINC code: MMs00743680

Type: Neutral
Formula: C₂₄H₁₉NO₂S₂

SMILES:

S1\C(=C\c2cc(OCc3c4c(ccc3)cccc4)ccc2)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C24H19NO2S2/c1-2-13-25-23(26)22(29-24(25)28)15-17-7-5-11-20(14-17)27-16-19-10-6-9-18-8-3-4-12-21(18)19/h2-12,14-15H,1,13,16H2/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.46 kcal/mol

Physical Properties
Molecular Weight: 417.553 g/mol	logS: -8.43034	SlogP: 6.0724	Reactive groups: 0

Topological Properties
Globularity: 0.0152431	Sterimol/B1: 2.36479	Sterimol/B2: 3.34527	Sterimol/B3: 4.07711
Sterimol/B4: 8.48097	Sterimol/L: 20.4595

Surface and Volume Properties
Accessible surface: 687.284	Positive charged surface: 328.017	Negative charged surface: 347.964	Volume: 394.625
Hydrophobic surface: 506.956	Hydrophilic surface: 180.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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.