MMsINC Database Search


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MMsINC code: MMs00907232

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCCN1CCCCC1

InChI:

InChI=1/C17H23N3O2S/c21-16-12-23-15-6-5-13(11-14(15)19-16)17(22)18-7-4-10-20-8-2-1-3-9-20/h5-6,11H,1-4,7-10,12H2,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9873 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.75715	SlogP: 2.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0208173	Sterimol/B1: 3.22201	Sterimol/B2: 3.25608	Sterimol/B3: 3.28365
Sterimol/B4: 5.11786	Sterimol/L: 19.6776

Surface and Volume Properties
Accessible surface: 600.701	Positive charged surface: 420.298	Negative charged surface: 180.404	Volume: 318.125
Hydrophobic surface: 446.288	Hydrophilic surface: 154.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00907233
CHEMDIV-ZINC03042917