MMsINC Database Search


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MMsINC code: MMs01652329

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H21N3O5S2/c1-20(2)27(24,25)16-5-3-4-14(12-16)17(21)19-11-10-13-6-8-15(9-7-13)26(18,22)23/h3-9,12H,10-11H2,1-2H3,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6804 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -3.50055	SlogP: 0.55677	Reactive groups: 0

Topological Properties
Globularity: 0.0338838	Sterimol/B1: 2.10411	Sterimol/B2: 3.43928	Sterimol/B3: 4.19679
Sterimol/B4: 7.51658	Sterimol/L: 21.4581

Surface and Volume Properties
Accessible surface: 675.459	Positive charged surface: 394.42	Negative charged surface: 281.039	Volume: 353
Hydrophobic surface: 445.097	Hydrophilic surface: 230.362

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

MMs01652330
ENAMINE-ZINC06053830