MMsINC Database Search


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MMsINC code: MMs01478475

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1cccc(NC(=S)Nc2cc(ccc2)CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.275 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -6.35259	SlogP: 5.01969	Reactive groups: 0

Topological Properties
Globularity: 0.0833282	Sterimol/B1: 2.16935	Sterimol/B2: 3.97228	Sterimol/B3: 4.80808
Sterimol/B4: 6.07613	Sterimol/L: 16.776

Surface and Volume Properties
Accessible surface: 544.384	Positive charged surface: 291.21	Negative charged surface: 253.173	Volume: 290.375
Hydrophobic surface: 447.011	Hydrophilic surface: 97.373

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.