MMsINC Database Search


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MMsINC code: MMs02037632

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C17H24N2O5S2/c20-17(18-15-8-11-25(21,22)13-15)14-6-5-7-16(12-14)26(23,24)19-9-3-1-2-4-10-19/h5-7,12,15H,1-4,8-11,13H2,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8392 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -2.86227	SlogP: 1.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0458257	Sterimol/B1: 2.45555	Sterimol/B2: 3.61916	Sterimol/B3: 4.39307
Sterimol/B4: 7.96055	Sterimol/L: 18.0122

Surface and Volume Properties
Accessible surface: 617.473	Positive charged surface: 359.595	Negative charged surface: 257.878	Volume: 347.5
Hydrophobic surface: 460.251	Hydrophilic surface: 157.222

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.