MMsINC Database Search


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MMsINC code: MMs01233513

Type: Neutral
Formula: C₁₂H₁₄ClN₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCC)n1CC

InChI:

InChI=1/C12H14ClN3S/c1-3-16-11(14-15-12(16)17-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2368 kcal/mol

Physical Properties
Molecular Weight: 267.784 g/mol	logS: -5.5749	SlogP: 3.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0273606	Sterimol/B1: 2.1912	Sterimol/B2: 2.49354	Sterimol/B3: 3.39742
Sterimol/B4: 6.84142	Sterimol/L: 15.2319

Surface and Volume Properties
Accessible surface: 476.199	Positive charged surface: 254.472	Negative charged surface: 221.727	Volume: 246.625
Hydrophobic surface: 370.469	Hydrophilic surface: 105.73

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.