MMsINC Database Search


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MMsINC code: MMs01019591

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S₂

SMILES:

s1cccc1\C=C\c1onc(C)c1S(=O)(=O)N1CCC(CC1)C(=O)NCCC

InChI:

InChI=1/C19H25N3O4S2/c1-3-10-20-19(23)15-8-11-22(12-9-15)28(24,25)18-14(2)21-26-17(18)7-6-16-5-4-13-27-16/h4-7,13,15H,3,8-12H2,1-2H3,(H,20,23)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7953 kcal/mol

Physical Properties
Molecular Weight: 423.558 g/mol	logS: -3.47546	SlogP: 3.14182	Reactive groups: 0

Topological Properties
Globularity: 0.124702	Sterimol/B1: 3.42032	Sterimol/B2: 3.61426	Sterimol/B3: 5.80598
Sterimol/B4: 8.68574	Sterimol/L: 18.352

Surface and Volume Properties
Accessible surface: 671.34	Positive charged surface: 393.243	Negative charged surface: 278.097	Volume: 384.75
Hydrophobic surface: 535.684	Hydrophilic surface: 135.656

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.