MMsINC Database Search


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MMsINC code: MMs02298698

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₂S

SMILES:

Clc1ccc(cc1)C(=O)CC(SCCC(=O)N)c1ccc(Cl)cc1

InChI:

InChI=1/C18H17Cl2NO2S/c19-14-5-1-12(2-6-14)16(22)11-17(24-10-9-18(21)23)13-3-7-15(20)8-4-13/h1-8,17H,9-11H2,(H2,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9645 kcal/mol

Physical Properties
Molecular Weight: 382.311 g/mol	logS: -5.96055	SlogP: 5.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0709376	Sterimol/B1: 2.47596	Sterimol/B2: 5.01392	Sterimol/B3: 5.22286
Sterimol/B4: 7.58391	Sterimol/L: 17.6864

Surface and Volume Properties
Accessible surface: 631.452	Positive charged surface: 300.354	Negative charged surface: 331.099	Volume: 339.625
Hydrophobic surface: 481.322	Hydrophilic surface: 150.13

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.