MMsINC Database Search


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MMsINC code: MMs01239636

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(CC(=O)NC1CCCCCC1)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C17H23N3O2S/c1-22-13-8-9-14-15(10-13)20-17(19-14)23-11-16(21)18-12-6-4-2-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3665 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -5.63703	SlogP: 3.5026	Reactive groups: 0

Topological Properties
Globularity: 0.0214062	Sterimol/B1: 3.09381	Sterimol/B2: 3.19397	Sterimol/B3: 3.60993
Sterimol/B4: 4.85203	Sterimol/L: 21.0211

Surface and Volume Properties
Accessible surface: 608.009	Positive charged surface: 432.265	Negative charged surface: 175.744	Volume: 320.5
Hydrophobic surface: 469.137	Hydrophilic surface: 138.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.