MMsINC Database Search


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MMsINC code: MMs00528806

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCCCC)cccc2

InChI:

InChI=1/C18H22N2O3S2/c1-2-3-10-19-18(21)16-12-14-7-4-5-8-15(14)13-20(16)25(22,23)17-9-6-11-24-17/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8558 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.43199	SlogP: 3.04637	Reactive groups: 0

Topological Properties
Globularity: 0.0545613	Sterimol/B1: 2.46233	Sterimol/B2: 3.46474	Sterimol/B3: 4.75456
Sterimol/B4: 7.68918	Sterimol/L: 17.2726

Surface and Volume Properties
Accessible surface: 584.871	Positive charged surface: 349.096	Negative charged surface: 235.775	Volume: 343.125
Hydrophobic surface: 484.754	Hydrophilic surface: 100.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.