MMsINC Database Search


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MMsINC code: MMs00215929

Type: Neutral
Formula: C₁₈H₂₀N₄O₄S

SMILES:

S(CC(=O)c1ccc(NC(=O)CC)cc1)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C18H20N4O4S/c1-3-15(24)21-12-7-5-11(6-8-12)14(23)10-27-18-20-9-13(16(19)22-18)17(25)26-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,24)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6187 kcal/mol

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -5.16243	SlogP: 2.559	Reactive groups: 0

Topological Properties
Globularity: 0.00867925	Sterimol/B1: 2.55522	Sterimol/B2: 2.81007	Sterimol/B3: 3.23522
Sterimol/B4: 9.20095	Sterimol/L: 18.8688

Surface and Volume Properties
Accessible surface: 689.311	Positive charged surface: 459.592	Negative charged surface: 229.719	Volume: 352.5
Hydrophobic surface: 409.538	Hydrophilic surface: 279.773

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.