MMsINC Database Search


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MMsINC code: MMs00129274

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1ccccc1CSc1nnc(n1CC)-c1ccncc1

InChI:

InChI=1/C16H15ClN4S/c1-2-21-15(12-7-9-18-10-8-12)19-20-16(21)22-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6614 kcal/mol

Physical Properties
Molecular Weight: 330.843 g/mol	logS: -5.75745	SlogP: 4.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0470371	Sterimol/B1: 2.43863	Sterimol/B2: 3.3917	Sterimol/B3: 4.39984
Sterimol/B4: 6.78871	Sterimol/L: 17.4474

Surface and Volume Properties
Accessible surface: 561.191	Positive charged surface: 325.125	Negative charged surface: 236.066	Volume: 301.5
Hydrophobic surface: 461.256	Hydrophilic surface: 99.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.