MMsINC Database Search


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MMsINC code: MMs01209653

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1C1SCC(=O)N1CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17ClN2O2S/c1-12-6-8-13(9-7-12)20-16(22)10-21-17(23)11-24-18(21)14-4-2-3-5-15(14)19/h2-9,18H,10-11H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.331 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.65111	SlogP: 3.95662	Reactive groups: 0

Topological Properties
Globularity: 0.178105	Sterimol/B1: 3.41894	Sterimol/B2: 4.63133	Sterimol/B3: 5.27379
Sterimol/B4: 6.10319	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 565.44	Positive charged surface: 313.66	Negative charged surface: 251.78	Volume: 323.75
Hydrophobic surface: 466.631	Hydrophilic surface: 98.809

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.