MMsINC Database Search


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MMsINC code: MMs00227815

Type: Neutral
Formula: C₁₇H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)N(CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H26N4O4S/c1-4-19(5-2)17(23)20-10-12-21(13-11-20)26(24,25)16-8-6-15(7-9-16)18-14(3)22/h6-9H,4-5,10-13H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.211 kcal/mol

Physical Properties
Molecular Weight: 382.485 g/mol	logS: -2.11296	SlogP: 1.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0767304	Sterimol/B1: 2.73229	Sterimol/B2: 3.87034	Sterimol/B3: 5.05792
Sterimol/B4: 6.31591	Sterimol/L: 19.7136

Surface and Volume Properties
Accessible surface: 631.817	Positive charged surface: 414.441	Negative charged surface: 217.376	Volume: 350.875
Hydrophobic surface: 458.143	Hydrophilic surface: 173.674

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.