MMsINC Database Search


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MMsINC code: MMs00528809

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCC(OCC)=O)cccc2

InChI:

InChI=1/C18H20N2O5S2/c1-2-25-16(21)11-19-18(22)15-10-13-6-3-4-7-14(13)12-20(15)27(23,24)17-8-5-9-26-17/h3-9,15H,2,10-12H2,1H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3917 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.12317	SlogP: 1.80937	Reactive groups: 1

Topological Properties
Globularity: 0.092108	Sterimol/B1: 3.89324	Sterimol/B2: 4.59691	Sterimol/B3: 4.83379
Sterimol/B4: 6.35073	Sterimol/L: 18.1528

Surface and Volume Properties
Accessible surface: 637.597	Positive charged surface: 378.021	Negative charged surface: 259.576	Volume: 352
Hydrophobic surface: 494.448	Hydrophilic surface: 143.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.