MMsINC Database Search


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MMsINC code: MMs00251822

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S

SMILES:

Clc1cc(ccc1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(n1)C

InChI:

InChI=1/C18H14ClN3O2S/c1-11-15(17(24)21-14-8-3-2-4-9-14)25-18(20-11)22-16(23)12-6-5-7-13(19)10-12/h2-10H,1H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0828 kcal/mol

Physical Properties
Molecular Weight: 371.848 g/mol	logS: -5.99683	SlogP: 4.60952	Reactive groups: 0

Topological Properties
Globularity: 0.0101339	Sterimol/B1: 2.233	Sterimol/B2: 2.37593	Sterimol/B3: 3.19511
Sterimol/B4: 8.11258	Sterimol/L: 19.6476

Surface and Volume Properties
Accessible surface: 609.626	Positive charged surface: 296.374	Negative charged surface: 313.252	Volume: 325.375
Hydrophobic surface: 511.259	Hydrophilic surface: 98.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.