MMsINC Database Search


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MMsINC code: MMs00225326

Type: Neutral
Formula: C₂₀H₂₄N₄O₄S

SMILES:

S(CC(=O)c1ccc(OCC)cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C

InChI:

InChI=1/C20H24N4O4S/c1-6-28-14-9-7-13(8-10-14)15(25)11-29-19-21-17-16(24(19)12(2)3)18(26)23(5)20(27)22(17)4/h7-10,12H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6968 kcal/mol

Physical Properties
Molecular Weight: 416.502 g/mol	logS: -5.44273	SlogP: 3.575	Reactive groups: 0

Topological Properties
Globularity: 0.020394	Sterimol/B1: 3.62316	Sterimol/B2: 3.62536	Sterimol/B3: 4.03813
Sterimol/B4: 7.3687	Sterimol/L: 19.6106

Surface and Volume Properties
Accessible surface: 697.591	Positive charged surface: 481.958	Negative charged surface: 215.633	Volume: 387.125
Hydrophobic surface: 492.952	Hydrophilic surface: 204.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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.