MMsINC Database Search


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MMsINC code: MMs02137279

Type: Neutral
Formula: C₁₇H₁₇ClN₂OS

SMILES:

Clc1ccc(cc1)CCN1C(SCCC1=O)c1cccnc1

InChI:

InChI=1/C17H17ClN2OS/c18-15-5-3-13(4-6-15)7-10-20-16(21)8-11-22-17(20)14-2-1-9-19-12-14/h1-6,9,12,17H,7-8,10-11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.897 kcal/mol

Physical Properties
Molecular Weight: 332.855 g/mol	logS: -3.63391	SlogP: 4.03727	Reactive groups: 0

Topological Properties
Globularity: 0.132465	Sterimol/B1: 2.50992	Sterimol/B2: 3.28673	Sterimol/B3: 5.12014
Sterimol/B4: 8.17324	Sterimol/L: 15.4071

Surface and Volume Properties
Accessible surface: 542.761	Positive charged surface: 306.829	Negative charged surface: 235.931	Volume: 304.5
Hydrophobic surface: 469.059	Hydrophilic surface: 73.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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.