MMsINC Database Search


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MMsINC code: MMs01172379

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CC=C)c1ccccc1

InChI:

InChI=1/C19H22N2O3S2/c1-3-11-20(26(2,23)24)14-18(22)21-12-9-17-16(10-13-25-17)19(21)15-7-5-4-6-8-15/h3-8,10,13,19H,1,9,11-12,14H2,2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8159 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -3.56373	SlogP: 2.76527	Reactive groups: 0

Topological Properties
Globularity: 0.213837	Sterimol/B1: 2.95084	Sterimol/B2: 3.97929	Sterimol/B3: 6.1062
Sterimol/B4: 7.76264	Sterimol/L: 15.0746

Surface and Volume Properties
Accessible surface: 588.5	Positive charged surface: 336.021	Negative charged surface: 252.479	Volume: 356.875
Hydrophobic surface: 470.809	Hydrophilic surface: 117.691

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.