MMsINC Database Search


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MMsINC code: MMs02681030

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1CC)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6694 kcal/mol

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

Topological Properties
Globularity: 0.043564	Sterimol/B1: 2.45379	Sterimol/B2: 3.32579	Sterimol/B3: 3.79622
Sterimol/B4: 6.78295	Sterimol/L: 18.6354

Surface and Volume Properties
Accessible surface: 567.721	Positive charged surface: 323.363	Negative charged surface: 244.359	Volume: 301.75
Hydrophobic surface: 464.013	Hydrophilic surface: 103.708

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.