MMsINC Database Search


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MMsINC code: MMs01453752

Type: Neutral
Formula: C₁₅H₂₀ClN₅OS

SMILES:

Clc1cc(ccc1)-c1nnc(SCC(=O)NC(CC)CC)n1N

InChI:

InChI=1/C15H20ClN5OS/c1-3-12(4-2)18-13(22)9-23-15-20-19-14(21(15)17)10-6-5-7-11(16)8-10/h5-8,12H,3-4,9,17H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5222 kcal/mol

Physical Properties
Molecular Weight: 353.878 g/mol	logS: -6.23693	SlogP: 2.7092	Reactive groups: 0

Topological Properties
Globularity: 0.040881	Sterimol/B1: 2.17463	Sterimol/B2: 2.48558	Sterimol/B3: 4.7174
Sterimol/B4: 6.61264	Sterimol/L: 18.9108

Surface and Volume Properties
Accessible surface: 614.753	Positive charged surface: 342.535	Negative charged surface: 272.217	Volume: 319.625
Hydrophobic surface: 422.149	Hydrophilic surface: 192.604

Pharmacophoric Properties
Hydrogen bond donors: 2	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.