MMsINC Database Search


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MMsINC code: MMs00983208

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCc1cc(OC)ccc1)cccc3C

InChI:

InChI=1/C21H19NO3S/c1-13-5-3-8-17-19(13)20-15(12-25-17)10-18(26-20)21(23)22-11-14-6-4-7-16(9-14)24-2/h3-10H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2193 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -6.19784	SlogP: 5.08732	Reactive groups: 0

Topological Properties
Globularity: 0.0432733	Sterimol/B1: 2.78608	Sterimol/B2: 3.58819	Sterimol/B3: 4.33277
Sterimol/B4: 7.86559	Sterimol/L: 18.1792

Surface and Volume Properties
Accessible surface: 633.327	Positive charged surface: 393.928	Negative charged surface: 239.4	Volume: 343.25
Hydrophobic surface: 548.187	Hydrophilic surface: 85.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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.