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MMsINC code: MMs01146658

Type: Ionized
Formula: C₁₈H₁₄Cl₂NO₃S-

SMILES:

Clc1cc(ccc1Cl)C1SCC(N1C(=O)c1ccccc1C)C(=O)[O-]

InChI:

InChI=1/C18H15Cl2NO3S/c1-10-4-2-3-5-12(10)16(22)21-15(18(23)24)9-25-17(21)11-6-7-13(19)14(20)8-11/h2-8,15,17H,9H2,1H3,(H,23,24)/p-1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5815 kcal/mol

Physical Properties
Molecular Weight: 395.286 g/mol	logS: -6.41316	SlogP: 3.40362	Reactive groups: 0

Topological Properties
Globularity: 0.331633	Sterimol/B1: 2.34348	Sterimol/B2: 4.50802	Sterimol/B3: 6.42597
Sterimol/B4: 6.57271	Sterimol/L: 12.9004

Surface and Volume Properties
Accessible surface: 544.963	Positive charged surface: 222.368	Negative charged surface: 322.595	Volume: 334.625
Hydrophobic surface: 414.838	Hydrophilic surface: 130.125

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

search links for this molecule:

Parent related molecule:

MMs01146657
COMGENEX-ZINC04562101