MMsINC Database Search


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MMsINC code: MMs00427217

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(C(C(=O)N(CCC)CCC)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C18H25N3O2S/c1-5-11-21(12-6-2)16(22)13(3)24-18-19-15-10-8-7-9-14(15)17(23)20(18)4/h7-10,13H,5-6,11-12H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4238 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -4.58505	SlogP: 3.53	Reactive groups: 0

Topological Properties
Globularity: 0.0616229	Sterimol/B1: 2.68545	Sterimol/B2: 4.39088	Sterimol/B3: 4.70937
Sterimol/B4: 7.24388	Sterimol/L: 16.7624

Surface and Volume Properties
Accessible surface: 606.581	Positive charged surface: 403.425	Negative charged surface: 203.155	Volume: 342.75
Hydrophobic surface: 459.186	Hydrophilic surface: 147.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.