MMsINC Database Search


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MMsINC code: MMs00499604

Type: Neutral
Formula: C₁₆H₁₄ClN₃S

SMILES:

Clc1cc(NC(=S)NCCc2ccccc2)c(cc1)C#N

InChI:

InChI=1/C16H14ClN3S/c17-14-7-6-13(11-18)15(10-14)20-16(21)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1668 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -5.55942	SlogP: 3.74075	Reactive groups: 0

Topological Properties
Globularity: 0.0489319	Sterimol/B1: 3.09213	Sterimol/B2: 4.04239	Sterimol/B3: 4.92309
Sterimol/B4: 6.07513	Sterimol/L: 16.9115

Surface and Volume Properties
Accessible surface: 565.568	Positive charged surface: 269.649	Negative charged surface: 295.92	Volume: 295
Hydrophobic surface: 411.496	Hydrophilic surface: 154.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.