MMsINC Database Search


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MMsINC code: MMs01716557

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2cccnc2OCC)ccc1

InChI:

InChI=1/C18H23N3O4S/c1-4-21(5-2)26(23,24)15-10-7-9-14(13-15)20-17(22)16-11-8-12-19-18(16)25-6-3/h7-13H,4-6H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8135 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.35356	SlogP: 2.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0991537	Sterimol/B1: 2.22365	Sterimol/B2: 4.69663	Sterimol/B3: 5.87038
Sterimol/B4: 6.10472	Sterimol/L: 16.811

Surface and Volume Properties
Accessible surface: 639.234	Positive charged surface: 422.36	Negative charged surface: 216.874	Volume: 351.375
Hydrophobic surface: 477.456	Hydrophilic surface: 161.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.