MMsINC Database Search


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MMsINC code: MMs00632620

Type: Neutral
Formula: C₁₅H₁₄ClN₃S

SMILES:

Clc1ccc(Nc2nc(nc3sc(cc23)CC)C)cc1

InChI:

InChI=1/C15H14ClN3S/c1-3-12-8-13-14(17-9(2)18-15(13)20-12)19-11-6-4-10(16)5-7-11/h4-8H,3H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4453 kcal/mol

Physical Properties
Molecular Weight: 303.817 g/mol	logS: -5.72599	SlogP: 4.95909	Reactive groups: 0

Topological Properties
Globularity: 0.0389096	Sterimol/B1: 2.08051	Sterimol/B2: 3.42921	Sterimol/B3: 3.62611
Sterimol/B4: 7.16781	Sterimol/L: 16.3577

Surface and Volume Properties
Accessible surface: 533.964	Positive charged surface: 278.988	Negative charged surface: 249.514	Volume: 276.875
Hydrophobic surface: 456.989	Hydrophilic surface: 76.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.