MMsINC Database Search


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MMsINC code: MMs03831405

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS₂

SMILES:

Clc1cc(NC(=O)C(Sc2nnc(n2CC)-c2sccc2)C)ccc1

InChI:

InChI=1/C17H17ClN4OS2/c1-3-22-15(14-8-5-9-24-14)20-21-17(22)25-11(2)16(23)19-13-7-4-6-12(18)10-13/h4-11H,3H2,1-2H3,(H,19,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9538 kcal/mol

Physical Properties
Molecular Weight: 392.935 g/mol	logS: -7.19388	SlogP: 5.0656	Reactive groups: 0

Topological Properties
Globularity: 0.039101	Sterimol/B1: 2.4551	Sterimol/B2: 3.74373	Sterimol/B3: 4.34089
Sterimol/B4: 6.88222	Sterimol/L: 20.1567

Surface and Volume Properties
Accessible surface: 635.186	Positive charged surface: 310.278	Negative charged surface: 324.908	Volume: 343.625
Hydrophobic surface: 505.54	Hydrophilic surface: 129.646

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.