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NCID-ZINC01676309

MMsINC code: MMs02311529

Type: Ionized
Formula: C₁₈H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)CC12CCC(CC1=O)C2(C)C

InChI:

InChI=1/C18H23NO5S/c1-17(2)13-8-9-18(17,14(20)10-13)11-25(23,24)19-15(16(21)22)12-6-4-3-5-7-12/h3-7,13,15,19H,8-11H2,1-2H3,(H,21,22)/p-1/t13-,15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.442 g/mol	logS: -3.59071	SlogP: 0.8879	Reactive groups: 0

Topological Properties
Globularity: 0.183863	Sterimol/B1: 2.17266	Sterimol/B2: 3.82934	Sterimol/B3: 6.13879
Sterimol/B4: 6.41438	Sterimol/L: 12.986

Surface and Volume Properties
Accessible surface: 553.914	Positive charged surface: 300.191	Negative charged surface: 253.723	Volume: 329.125
Hydrophobic surface: 359.443	Hydrophilic surface: 194.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs02311528
NCID-ZINC01676309