MMsINC Database Search


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MMsINC code: MMs03139702

Type: Neutral
Formula: C₁₉H₁₇NO₂S₂

SMILES:

S1\C(=C\c2ccccc2OCc2ccccc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C19H17NO2S2/c1-2-20-18(21)17(24-19(20)23)12-15-10-6-7-11-16(15)22-13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9769 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -6.38344	SlogP: 4.7531	Reactive groups: 0

Topological Properties
Globularity: 0.0558741	Sterimol/B1: 2.95932	Sterimol/B2: 3.03085	Sterimol/B3: 4.22769
Sterimol/B4: 9.20593	Sterimol/L: 15.923

Surface and Volume Properties
Accessible surface: 611.952	Positive charged surface: 315.489	Negative charged surface: 296.463	Volume: 332.375
Hydrophobic surface: 457.222	Hydrophilic surface: 154.73

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.