MMsINC Database Search


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MMsINC code: MMs00794453

Type: Neutral
Formula: C₁₈H₁₈BrNO₂S

SMILES:

Brc1cc(cc(OC)c1OC(CC)C)-c1sc2c(n1)cccc2

InChI:

InChI=1/C18H18BrNO2S/c1-4-11(2)22-17-13(19)9-12(10-15(17)21-3)18-20-14-7-5-6-8-16(14)23-18/h5-11H,4H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8758 kcal/mol

Physical Properties
Molecular Weight: 392.317 g/mol	logS: -6.80299	SlogP: 5.9117	Reactive groups: 0

Topological Properties
Globularity: 0.0215604	Sterimol/B1: 2.70171	Sterimol/B2: 2.71735	Sterimol/B3: 3.45603
Sterimol/B4: 8.24055	Sterimol/L: 17.0383

Surface and Volume Properties
Accessible surface: 588.987	Positive charged surface: 341.332	Negative charged surface: 247.654	Volume: 332.375
Hydrophobic surface: 524.197	Hydrophilic surface: 64.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.