MMsINC Database Search


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MMsINC code: MMs01449755

Type: Neutral
Formula: C₂₂H₂₄N₄O₄S

SMILES:

S(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)C1=Nc2c(cccc2)C(=O)N1CCO

InChI:

InChI=1/C22H24N4O4S/c1-15-7-9-16(10-8-15)23-19(28)13-25(2)20(29)14-31-22-24-18-6-4-3-5-17(18)21(30)26(22)11-12-27/h3-10,27H,11-14H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8684 kcal/mol

Physical Properties
Molecular Weight: 440.524 g/mol	logS: -5.46769	SlogP: 2.26092	Reactive groups: 0

Topological Properties
Globularity: 0.076949	Sterimol/B1: 2.29173	Sterimol/B2: 4.04411	Sterimol/B3: 6.31491
Sterimol/B4: 7.26399	Sterimol/L: 20.0958

Surface and Volume Properties
Accessible surface: 739.805	Positive charged surface: 493.979	Negative charged surface: 245.826	Volume: 407.375
Hydrophobic surface: 569.443	Hydrophilic surface: 170.362

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.