MMsINC Database Search


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MMsINC code: MMs02999419

Type: Neutral
Formula: C₁₄H₁₅ClN₄OS

SMILES:

Clc1c(nc(nc1SCC(=O)N(C)C)-c1ncccc1)C

InChI:

InChI=1/C14H15ClN4OS/c1-9-12(15)14(21-8-11(20)19(2)3)18-13(17-9)10-6-4-5-7-16-10/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7915 kcal/mol

Physical Properties
Molecular Weight: 322.82 g/mol	logS: -4.13098	SlogP: 2.68072	Reactive groups: 0

Topological Properties
Globularity: 0.0143593	Sterimol/B1: 2.51214	Sterimol/B2: 2.51308	Sterimol/B3: 3.31017
Sterimol/B4: 9.7654	Sterimol/L: 14.1782

Surface and Volume Properties
Accessible surface: 552.689	Positive charged surface: 356.693	Negative charged surface: 195.995	Volume: 293.5
Hydrophobic surface: 447.045	Hydrophilic surface: 105.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.