MMsINC Database Search


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MMsINC code: MMs01047330

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C18H24N2O2S/c21-17(19-14-6-2-1-3-7-14)10-11-18(22)20-12-13-23-16-9-5-4-8-15(16)20/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8079 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.05877	SlogP: 3.3544	Reactive groups: 0

Topological Properties
Globularity: 0.0266823	Sterimol/B1: 2.56176	Sterimol/B2: 3.10259	Sterimol/B3: 3.45655
Sterimol/B4: 7.51713	Sterimol/L: 18.7015

Surface and Volume Properties
Accessible surface: 595.924	Positive charged surface: 420.032	Negative charged surface: 175.892	Volume: 322.625
Hydrophobic surface: 495.375	Hydrophilic surface: 100.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.