MMsINC Database Search


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MMsINC code: MMs01471302

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(C(C(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CCCCCC

InChI:

InChI=1/C17H23N3O2S/c1-3-4-5-8-11-20-16(22)13-9-6-7-10-14(13)19-17(20)23-12(2)15(18)21/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H2,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4898 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -5.81371	SlogP: 3.3172	Reactive groups: 0

Topological Properties
Globularity: 0.0650318	Sterimol/B1: 2.1859	Sterimol/B2: 4.52781	Sterimol/B3: 6.38901
Sterimol/B4: 7.17659	Sterimol/L: 16.4319

Surface and Volume Properties
Accessible surface: 603.902	Positive charged surface: 400.073	Negative charged surface: 203.829	Volume: 325
Hydrophobic surface: 410.648	Hydrophilic surface: 193.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.