MMsINC Database Search


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MMsINC code: MMs03499591

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S=C1NC(=O)C(\C=N\c2ccc(cc2)C(C)C)=C(O)N1c1ccc(OCC)cc1

InChI:

InChI=1/C22H23N3O3S/c1-4-28-18-11-9-17(10-12-18)25-21(27)19(20(26)24-22(25)29)13-23-16-7-5-15(6-8-16)14(2)3/h5-14,27H,4H2,1-3H3,(H,24,26,29)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6388 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -7.40883	SlogP: 4.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0336494	Sterimol/B1: 2.37007	Sterimol/B2: 3.09061	Sterimol/B3: 4.38937
Sterimol/B4: 8.43083	Sterimol/L: 21.7349

Surface and Volume Properties
Accessible surface: 715.682	Positive charged surface: 442.078	Negative charged surface: 273.603	Volume: 391.625
Hydrophobic surface: 469.253	Hydrophilic surface: 246.429

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.