MMsINC Database Search


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MMsINC code: MMs02749944

Type: Neutral
Formula: C₂₀H₂₇N₃O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CCC)CCC)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H27N3O5S2/c1-4-14-23(15-5-2)30(27,28)20-12-8-18(9-13-20)22-29(25,26)19-10-6-17(7-11-19)21-16(3)24/h6-13,22H,4-5,14-15H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4443 kcal/mol

Physical Properties
Molecular Weight: 453.584 g/mol	logS: -4.22769	SlogP: 3.2565	Reactive groups: 0

Topological Properties
Globularity: 0.111126	Sterimol/B1: 2.46955	Sterimol/B2: 3.44606	Sterimol/B3: 6.40135
Sterimol/B4: 7.72027	Sterimol/L: 18.1077

Surface and Volume Properties
Accessible surface: 719.344	Positive charged surface: 422.073	Negative charged surface: 297.271	Volume: 405.75
Hydrophobic surface: 488.53	Hydrophilic surface: 230.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.