MMsINC Database Search


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MMsINC code: MMs00605487

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1cccc(NC(=S)NCCc2ccccc2)c1C

InChI:

InChI=1/C16H17ClN2S/c1-12-14(17)8-5-9-15(12)19-16(20)18-11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1182 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.36896	SlogP: 4.17749	Reactive groups: 0

Topological Properties
Globularity: 0.0485267	Sterimol/B1: 1.969	Sterimol/B2: 3.31659	Sterimol/B3: 3.82426
Sterimol/B4: 6.80506	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 554.147	Positive charged surface: 284.959	Negative charged surface: 269.188	Volume: 292
Hydrophobic surface: 474.914	Hydrophilic surface: 79.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.