MMsINC Database Search


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MMsINC code: MMs01066488

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCCCC1C)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C18H19N3O4S2/c1-12-5-2-3-10-21(12)27(24,25)15-8-7-13(26-15)11-20-17(22)14-6-4-9-19-16(14)18(20)23/h4,6-9,12H,2-3,5,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0536 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -3.71026	SlogP: 2.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0610664	Sterimol/B1: 2.42139	Sterimol/B2: 3.23099	Sterimol/B3: 4.98624
Sterimol/B4: 6.20347	Sterimol/L: 18.4914

Surface and Volume Properties
Accessible surface: 609.596	Positive charged surface: 368.699	Negative charged surface: 240.898	Volume: 343.625
Hydrophobic surface: 438.625	Hydrophilic surface: 170.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.