MMsINC Database Search


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MMsINC code: MMs00618763

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C15H14ClN3O2S/c1-10-2-5-12(6-3-10)21-9-14(20)19-15(22)18-13-7-4-11(16)8-17-13/h2-8H,9H2,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.943 kcal/mol

Physical Properties
Molecular Weight: 335.815 g/mol	logS: -5.15651	SlogP: 2.93542	Reactive groups: 0

Topological Properties
Globularity: 0.00347575	Sterimol/B1: 2.51984	Sterimol/B2: 2.53954	Sterimol/B3: 3.40381
Sterimol/B4: 4.51792	Sterimol/L: 20.6814

Surface and Volume Properties
Accessible surface: 588.068	Positive charged surface: 313.729	Negative charged surface: 274.339	Volume: 294.5
Hydrophobic surface: 446.942	Hydrophilic surface: 141.126

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.