MMsINC Database Search


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MMsINC code: MMs00213671

Type: Neutral
Formula: C₁₇H₂₀N₄O₄S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H20N4O4S/c1-3-24-13-8-6-5-7-12(13)20-14(22)10-26-17-19-9-11(15(18)21-17)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,20,22)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2814 kcal/mol

Physical Properties
Molecular Weight: 376.437 g/mol	logS: -5.02598	SlogP: 2.365	Reactive groups: 0

Topological Properties
Globularity: 0.0158364	Sterimol/B1: 2.19552	Sterimol/B2: 2.38965	Sterimol/B3: 3.99956
Sterimol/B4: 9.01257	Sterimol/L: 19.4314

Surface and Volume Properties
Accessible surface: 683.246	Positive charged surface: 471.891	Negative charged surface: 211.355	Volume: 341.125
Hydrophobic surface: 433.465	Hydrophilic surface: 249.781

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.