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MMsINC code: MMs01134519

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(O)=O

InChI:

InChI=1/C18H23NO3S/c1-12-7-9-13(10-8-12)16(20)19-15(18(21)22)11-23-17(19)14-5-3-2-4-6-14/h7-10,14-15,17H,2-6,11H2,1H3,(H,21,22)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.632 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -5.0906	SlogP: 3.54362	Reactive groups: 0

Topological Properties
Globularity: 0.0866189	Sterimol/B1: 2.8889	Sterimol/B2: 2.90099	Sterimol/B3: 3.94881
Sterimol/B4: 7.13378	Sterimol/L: 15.2684

Surface and Volume Properties
Accessible surface: 545.757	Positive charged surface: 356.195	Negative charged surface: 189.561	Volume: 313.875
Hydrophobic surface: 432.387	Hydrophilic surface: 113.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01134520
COMGENEX-ZINC04378688