MMsINC Database Search


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MMsINC code: MMs03929657

Type: Neutral
Formula: C₁₉H₂₂N₄O₄S

SMILES:

S(CC(=O)c1ccc(OCCCC)cc1)c1nc2N(C)C(=O)NC(=O)c2n1C

InChI:

InChI=1/C19H22N4O4S/c1-4-5-10-27-13-8-6-12(7-9-13)14(24)11-28-19-20-16-15(22(19)2)17(25)21-18(26)23(16)3/h6-9H,4-5,10-11H2,1-3H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2265 kcal/mol

Physical Properties
Molecular Weight: 402.475 g/mol	logS: -5.61129	SlogP: 3.2328	Reactive groups: 0

Topological Properties
Globularity: 0.00758637	Sterimol/B1: 2.50634	Sterimol/B2: 2.50923	Sterimol/B3: 3.92454
Sterimol/B4: 7.90682	Sterimol/L: 20.5246

Surface and Volume Properties
Accessible surface: 695.415	Positive charged surface: 475.595	Negative charged surface: 219.82	Volume: 370
Hydrophobic surface: 458.354	Hydrophilic surface: 237.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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.