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CHEMDIV-ZINC06724821

MMsINC code: MMs01001938

Type: Ionized
Formula: C₁₉H₁₈NO₃S-

SMILES:

s1cccc1C1N(C2CCCC2)C(=O)c2c(cccc2)C1C(=O)[O-]

InChI:

InChI=1/C19H19NO3S/c21-18-14-9-4-3-8-13(14)16(19(22)23)17(15-10-5-11-24-15)20(18)12-6-1-2-7-12/h3-5,8-12,16-17H,1-2,6-7H2,(H,22,23)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4629 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.27023	SlogP: 2.8168	Reactive groups: 0

Topological Properties
Globularity: 0.173663	Sterimol/B1: 3.6591	Sterimol/B2: 4.58338	Sterimol/B3: 5.08749
Sterimol/B4: 5.9211	Sterimol/L: 12.9865

Surface and Volume Properties
Accessible surface: 534.417	Positive charged surface: 298.729	Negative charged surface: 235.688	Volume: 315.5
Hydrophobic surface: 461.505	Hydrophilic surface: 72.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01001937
CHEMDIV-ZINC06724821