MMsINC Database Search


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MMsINC code: MMs00212158

Type: Neutral
Formula: C₁₅H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)CCC)CC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H23N3O5S2/c1-3-12-24(20,21)17-8-10-18(11-9-17)25(22,23)15-6-4-14(5-7-15)16-13(2)19/h4-7H,3,8-12H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0367 kcal/mol

Physical Properties
Molecular Weight: 389.497 g/mol	logS: -2.06975	SlogP: 0.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0508675	Sterimol/B1: 3.35708	Sterimol/B2: 3.7084	Sterimol/B3: 4.57893
Sterimol/B4: 4.97335	Sterimol/L: 21.041

Surface and Volume Properties
Accessible surface: 627.235	Positive charged surface: 388.823	Negative charged surface: 238.412	Volume: 337.125
Hydrophobic surface: 447.308	Hydrophilic surface: 179.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.