MMsINC Database Search


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MMsINC code: MMs00619937

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2nccc(c2)C)c(OC)cc1

InChI:

InChI=1/C15H14ClN3O2S/c1-9-5-6-17-13(7-9)18-15(22)19-14(20)11-8-10(16)3-4-12(11)21-2/h3-8H,1-2H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.521 kcal/mol

Physical Properties
Molecular Weight: 335.815 g/mol	logS: -5.13007	SlogP: 3.17882	Reactive groups: 0

Topological Properties
Globularity: 0.00463465	Sterimol/B1: 2.53187	Sterimol/B2: 2.61113	Sterimol/B3: 5.31019
Sterimol/B4: 5.86178	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 563.202	Positive charged surface: 329.475	Negative charged surface: 233.727	Volume: 291.875
Hydrophobic surface: 445.613	Hydrophilic surface: 117.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.