MMsINC Database Search


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MMsINC code: MMs01050637

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCCOCC)C

InChI:

InChI=1/C18H26N2O5S/c1-3-25-11-6-10-19-17(21)16(9-12-26(2,23)24)20-13-14-7-4-5-8-15(14)18(20)22/h4-5,7-8,16H,3,6,9-13H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5545 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -2.70455	SlogP: 1.2549	Reactive groups: 0

Topological Properties
Globularity: 0.0513939	Sterimol/B1: 3.63729	Sterimol/B2: 4.10317	Sterimol/B3: 5.30956
Sterimol/B4: 7.08567	Sterimol/L: 19.7205

Surface and Volume Properties
Accessible surface: 686.412	Positive charged surface: 447.01	Negative charged surface: 239.402	Volume: 359.125
Hydrophobic surface: 530.846	Hydrophilic surface: 155.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.