MMsINC Database Search


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MMsINC code: MMs03217446

Type: Neutral
Formula: C₁₅H₁₄ClN₃S

SMILES:

Clc1ccc(N(Cc2cccnc2)C=2SCCN=2)cc1

InChI:

InChI=1/C15H14ClN3S/c16-13-3-5-14(6-4-13)19(15-18-8-9-20-15)11-12-2-1-7-17-10-12/h1-7,10H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1114 kcal/mol

Physical Properties
Molecular Weight: 303.817 g/mol	logS: -4.01648	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.22844	Sterimol/B1: 3.35414	Sterimol/B2: 3.55326	Sterimol/B3: 4.20548
Sterimol/B4: 8.15074	Sterimol/L: 13.5069

Surface and Volume Properties
Accessible surface: 519.086	Positive charged surface: 321.062	Negative charged surface: 198.024	Volume: 278.25
Hydrophobic surface: 458.266	Hydrophilic surface: 60.82

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.