MMsINC Database Search


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MMsINC code: MMs01577869

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1oc2c(n1)cccc2)C

InChI:

InChI=1/C15H12ClN3O2S/c1-9(14(20)19-13-7-6-10(16)8-17-13)22-15-18-11-4-2-3-5-12(11)21-15/h2-9H,1H3,(H,17,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3567 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -5.74908	SlogP: 3.9955	Reactive groups: 0

Topological Properties
Globularity: 0.0195058	Sterimol/B1: 2.28454	Sterimol/B2: 3.45056	Sterimol/B3: 3.96144
Sterimol/B4: 4.35532	Sterimol/L: 19.6538

Surface and Volume Properties
Accessible surface: 566.863	Positive charged surface: 289.708	Negative charged surface: 277.155	Volume: 286.375
Hydrophobic surface: 418.037	Hydrophilic surface: 148.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.