MMsINC Database Search


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MMsINC code: MMs00257980

Type: Neutral
Formula: C₁₈H₂₀N₂OS₃

SMILES:

S1\C(=C\C=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(CCCC)C1=S

InChI:

InChI=1/C18H20N2OS3/c1-3-5-12-20-17(21)15(24-18(20)22)10-11-16-19(4-2)13-8-6-7-9-14(13)23-16/h6-11H,3-5,12H2,1-2H3/b15-10-,16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.795 kcal/mol

Physical Properties
Molecular Weight: 376.569 g/mol	logS: -6.76507	SlogP: 5.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0347913	Sterimol/B1: 2.1045	Sterimol/B2: 2.86733	Sterimol/B3: 4.53571
Sterimol/B4: 6.92465	Sterimol/L: 19.3755

Surface and Volume Properties
Accessible surface: 626.174	Positive charged surface: 328.319	Negative charged surface: 297.855	Volume: 345.75
Hydrophobic surface: 393.526	Hydrophilic surface: 232.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.