MMsINC Database Search


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MMsINC code: MMs02968027

Type: Neutral
Formula: C₂₀H₁₉NO₂S₃

SMILES:

S1\C(=C\c2ccccc2OCCSc2ccc(cc2)C)\C(=O)N(C)C1=S

InChI:

InChI=1/C20H19NO2S3/c1-14-7-9-16(10-8-14)25-12-11-23-17-6-4-3-5-15(17)13-18-19(22)21(2)20(24)26-18/h3-10,13H,11-12H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3813 kcal/mol

Physical Properties
Molecular Weight: 401.575 g/mol	logS: -7.57799	SlogP: 4.99712	Reactive groups: 0

Topological Properties
Globularity: 0.0265575	Sterimol/B1: 3.53375	Sterimol/B2: 3.65259	Sterimol/B3: 5.09228
Sterimol/B4: 8.15026	Sterimol/L: 19.3169

Surface and Volume Properties
Accessible surface: 683.714	Positive charged surface: 366.467	Negative charged surface: 317.247	Volume: 370.25
Hydrophobic surface: 505.726	Hydrophilic surface: 177.988

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.