MMsINC Database Search


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MMsINC code: MMs00061702

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2ncccn2)c(OC)cc1

InChI:

InChI=1/C13H12ClN3O2S/c1-19-11-4-3-9(14)7-10(11)17-12(18)8-20-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7356 kcal/mol

Physical Properties
Molecular Weight: 309.777 g/mol	logS: -4.69198	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0115543	Sterimol/B1: 2.49871	Sterimol/B2: 2.52837	Sterimol/B3: 2.78724
Sterimol/B4: 8.64751	Sterimol/L: 16.2548

Surface and Volume Properties
Accessible surface: 537.573	Positive charged surface: 334.714	Negative charged surface: 202.86	Volume: 267.375
Hydrophobic surface: 425.098	Hydrophilic surface: 112.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.