MMsINC Database Search


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MMsINC code: MMs01421698

Type: Neutral
Formula: C₁₇H₂₃N₃OS

SMILES:

S(CC(=O)NC1CCCCC1C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H23N3OS/c1-11-7-8-14-15(9-11)20-17(19-14)22-10-16(21)18-13-6-4-3-5-12(13)2/h7-9,12-13H,3-6,10H2,1-2H3,(H,18,21)(H,19,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7638 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -5.74712	SlogP: 3.65832	Reactive groups: 0

Topological Properties
Globularity: 0.0375602	Sterimol/B1: 2.43984	Sterimol/B2: 2.73159	Sterimol/B3: 4.67591
Sterimol/B4: 6.253	Sterimol/L: 18.8891

Surface and Volume Properties
Accessible surface: 600.091	Positive charged surface: 399.241	Negative charged surface: 200.851	Volume: 313.375
Hydrophobic surface: 456.323	Hydrophilic surface: 143.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.