MMsINC Database Search


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MMsINC code: MMs01162128

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S₂

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CC)c1ccccc1C

InChI:

InChI=1/C19H24N2O3S2/c1-4-20(26(3,23)24)13-18(22)21-11-9-17-16(10-12-25-17)19(21)15-8-6-5-7-14(15)2/h5-8,10,12,19H,4,9,11,13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1799 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -3.86863	SlogP: 2.90759	Reactive groups: 0

Topological Properties
Globularity: 0.142118	Sterimol/B1: 3.18629	Sterimol/B2: 4.33985	Sterimol/B3: 4.35309
Sterimol/B4: 7.37544	Sterimol/L: 13.6761

Surface and Volume Properties
Accessible surface: 596.261	Positive charged surface: 333.501	Negative charged surface: 262.761	Volume: 360.5
Hydrophobic surface: 509.593	Hydrophilic surface: 86.668

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.