MMsINC Database Search


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MMsINC code: MMs02170303

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccc(\N=C(\SC)/N(CC)c2ccccc2)cc1

InChI:

InChI=1/C16H17ClN2S/c1-3-19(15-7-5-4-6-8-15)16(20-2)18-14-11-9-13(17)10-12-14/h4-12H,3H2,1-2H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5787 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.50895	SlogP: 5.217	Reactive groups: 0

Topological Properties
Globularity: 0.136295	Sterimol/B1: 2.56103	Sterimol/B2: 2.82694	Sterimol/B3: 5.08212
Sterimol/B4: 7.14081	Sterimol/L: 15.2749

Surface and Volume Properties
Accessible surface: 526.281	Positive charged surface: 275.436	Negative charged surface: 250.845	Volume: 292
Hydrophobic surface: 471.273	Hydrophilic surface: 55.008

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

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.