MMsINC Database Search


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MMsINC code: MMs01716947

Type: Neutral
Formula: C₁₉H₂₇N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=S)NC1CCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H27N3O4S2/c23-28(24,16-6-7-17-18(14-16)26-13-12-25-17)22-10-8-21(9-11-22)19(27)20-15-4-2-1-3-5-15/h6-7,14-15H,1-5,8-13H2,(H,20,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4849 kcal/mol

Physical Properties
Molecular Weight: 425.574 g/mol	logS: -4.5294	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0685204	Sterimol/B1: 2.39907	Sterimol/B2: 4.38235	Sterimol/B3: 4.98411
Sterimol/B4: 6.54576	Sterimol/L: 20.0268

Surface and Volume Properties
Accessible surface: 668.714	Positive charged surface: 472.808	Negative charged surface: 195.906	Volume: 382.625
Hydrophobic surface: 538.121	Hydrophilic surface: 130.593

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.