MMsINC Database Search


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MMsINC code: MMs01755283

Type: Neutral
Formula: C₁₇H₁₆ClN₃S

SMILES:

Clc1ccccc1CSc1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C17H16ClN3S/c1-2-21-16(13-8-4-3-5-9-13)19-20-17(21)22-12-14-10-6-7-11-15(14)18/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2451 kcal/mol

Physical Properties
Molecular Weight: 329.855 g/mol	logS: -7.01559	SlogP: 5.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0435072	Sterimol/B1: 2.43734	Sterimol/B2: 3.3932	Sterimol/B3: 4.39336
Sterimol/B4: 6.77945	Sterimol/L: 18.1765

Surface and Volume Properties
Accessible surface: 567.436	Positive charged surface: 290.393	Negative charged surface: 277.043	Volume: 306.875
Hydrophobic surface: 483.946	Hydrophilic surface: 83.49

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.