MMsINC Database Search


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MMsINC code: MMs00222850

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)c(NC(=O)C)cc1)c1nc2c(cc1C)c(cc(c2)C)C

InChI:

InChI=1/C23H25N3O3S/c1-13-8-14(2)18-10-15(3)23(26-20(18)9-13)30-12-22(28)25-17-6-7-19(24-16(4)27)21(11-17)29-5/h6-11H,12H2,1-5H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.635 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -6.67065	SlogP: 4.85786	Reactive groups: 0

Topological Properties
Globularity: 0.017608	Sterimol/B1: 2.04324	Sterimol/B2: 2.57974	Sterimol/B3: 4.3219
Sterimol/B4: 9.37546	Sterimol/L: 21.8782

Surface and Volume Properties
Accessible surface: 741.425	Positive charged surface: 485.051	Negative charged surface: 251.063	Volume: 405.5
Hydrophobic surface: 600.555	Hydrophilic surface: 140.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.