MMsINC Database Search


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MMsINC code: MMs02336880

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S₂

SMILES:

S(=O)(=O)(N(CCNS(=O)(=O)c1ccc(cc1)C)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H30N2O4S2/c1-18-8-12-21(13-9-18)29(25,26)23-16-17-24(20-6-4-3-5-7-20)30(27,28)22-14-10-19(2)11-15-22/h8-15,20,23H,3-7,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0731 kcal/mol

Physical Properties
Molecular Weight: 450.624 g/mol	logS: -5.34974	SlogP: 3.60534	Reactive groups: 0

Topological Properties
Globularity: 0.0712879	Sterimol/B1: 4.0187	Sterimol/B2: 4.17944	Sterimol/B3: 5.45976
Sterimol/B4: 6.61253	Sterimol/L: 19.6067

Surface and Volume Properties
Accessible surface: 705.777	Positive charged surface: 414.53	Negative charged surface: 291.247	Volume: 417.625
Hydrophobic surface: 574.071	Hydrophilic surface: 131.706

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