MMsINC Database Search


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MMsINC code: MMs00570964

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)C1SCC2N1C(=O)N(C2=O)c1cc(ccc1)C

InChI:

InChI=1/C18H15ClN2O2S/c1-11-3-2-4-14(9-11)20-16(22)15-10-24-17(21(15)18(20)23)12-5-7-13(19)8-6-12/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3568 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -5.74992	SlogP: 4.32672	Reactive groups: 0

Topological Properties
Globularity: 0.0593807	Sterimol/B1: 2.84547	Sterimol/B2: 3.26856	Sterimol/B3: 3.61586
Sterimol/B4: 8.5974	Sterimol/L: 14.582

Surface and Volume Properties
Accessible surface: 566.61	Positive charged surface: 275.586	Negative charged surface: 291.024	Volume: 314.625
Hydrophobic surface: 471.288	Hydrophilic surface: 95.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.