MMsINC Database Search


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MMsINC code: MMs00899203

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCCCC

InChI:

InChI=1/C18H25N3O2S/c1-2-3-9-19-16(22)13-7-8-15-14(12-13)20-17(23)18(24-15)21-10-5-4-6-11-21/h7-8,12,18H,2-6,9-11H2,1H3,(H,19,22)(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7939 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -4.48031	SlogP: 3.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0653133	Sterimol/B1: 3.36567	Sterimol/B2: 4.18515	Sterimol/B3: 4.37178
Sterimol/B4: 6.19793	Sterimol/L: 18.4743

Surface and Volume Properties
Accessible surface: 616.673	Positive charged surface: 426.763	Negative charged surface: 189.911	Volume: 335.25
Hydrophobic surface: 460.238	Hydrophilic surface: 156.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.