MMsINC Database Search


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MMsINC code: MMs00698549

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(CCC(O)=O)c1c2cc(ccc2nc(C)c1CCCC)C

InChI:

InChI=1/C18H23NO2S/c1-4-5-6-14-13(3)19-16-8-7-12(2)11-15(16)18(14)22-10-9-17(20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.551 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.36602	SlogP: 4.76101	Reactive groups: 0

Topological Properties
Globularity: 0.146854	Sterimol/B1: 2.44108	Sterimol/B2: 5.79693	Sterimol/B3: 5.93901
Sterimol/B4: 7.37596	Sterimol/L: 14.9252

Surface and Volume Properties
Accessible surface: 586.557	Positive charged surface: 373.003	Negative charged surface: 210.022	Volume: 318.5
Hydrophobic surface: 428.157	Hydrophilic surface: 158.4

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

MMs00698550
CHEMBRIDGE-ZINC01808582