MMsINC Database Search


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MMsINC code: MMs00249800

Type: Neutral
Formula: C₂₀H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C20H25N3O5S2/c1-16-4-8-19(9-5-16)29(25,26)22-12-3-13-23(15-14-22)30(27,28)20-10-6-18(7-11-20)21-17(2)24/h4-11H,3,12-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8959 kcal/mol

Physical Properties
Molecular Weight: 451.568 g/mol	logS: -4.04032	SlogP: 2.03872	Reactive groups: 0

Topological Properties
Globularity: 0.173286	Sterimol/B1: 4.1364	Sterimol/B2: 4.19917	Sterimol/B3: 5.04626
Sterimol/B4: 8.07439	Sterimol/L: 14.6417

Surface and Volume Properties
Accessible surface: 643.534	Positive charged surface: 401.593	Negative charged surface: 241.941	Volume: 398.25
Hydrophobic surface: 519.366	Hydrophilic surface: 124.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.