MMsINC Database Search


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MMsINC code: MMs03325762

Type: Neutral
Formula: C₁₇H₁₃ClN₂S

SMILES:

Clc1nc(nc(Sc2ccc(cc2)C)c1)-c1ccccc1

InChI:

InChI=1/C17H13ClN2S/c1-12-7-9-14(10-8-12)21-16-11-15(18)19-17(20-16)13-5-3-2-4-6-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3501 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -7.64939	SlogP: 5.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0901547	Sterimol/B1: 3.52006	Sterimol/B2: 3.85289	Sterimol/B3: 4.7216
Sterimol/B4: 7.33803	Sterimol/L: 13.277

Surface and Volume Properties
Accessible surface: 528.108	Positive charged surface: 240.857	Negative charged surface: 282.117	Volume: 291.75
Hydrophobic surface: 464.39	Hydrophilic surface: 63.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.