MMsINC Database Search


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MMsINC code: MMs01107298

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S=C(Nc1cc(OC)c(NC(=O)C(C)C)cc1)NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H25N3O4S/c1-5-28-16-9-6-14(7-10-16)20(26)24-21(29)22-15-8-11-17(18(12-15)27-4)23-19(25)13(2)3/h6-13H,5H2,1-4H3,(H,23,25)(H2,22,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.111 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -5.85932	SlogP: 3.8152	Reactive groups: 0

Topological Properties
Globularity: 0.0167408	Sterimol/B1: 2.6611	Sterimol/B2: 4.15435	Sterimol/B3: 5.07771
Sterimol/B4: 5.51863	Sterimol/L: 23.4001

Surface and Volume Properties
Accessible surface: 722.425	Positive charged surface: 485.244	Negative charged surface: 237.181	Volume: 391.375
Hydrophobic surface: 507.932	Hydrophilic surface: 214.493

Pharmacophoric Properties
Hydrogen bond donors: 3	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.