MMsINC Database Search


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MMsINC code: MMs03473680

Type: Neutral
Formula: C₁₇H₂₁Cl₂N₅S

SMILES:

Clc1n(nc(C)c1\C=N\NC(=S)NCCCC)Cc1ccc(Cl)cc1

InChI:

InChI=1/C17H21Cl2N5S/c1-3-4-9-20-17(25)22-21-10-15-12(2)23-24(16(15)19)11-13-5-7-14(18)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22,25)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4053 kcal/mol

Physical Properties
Molecular Weight: 398.362 g/mol	logS: -5.88192	SlogP: 4.41112	Reactive groups: 0

Topological Properties
Globularity: 0.0642687	Sterimol/B1: 3.24685	Sterimol/B2: 3.80174	Sterimol/B3: 5.39429
Sterimol/B4: 8.89738	Sterimol/L: 16.1381

Surface and Volume Properties
Accessible surface: 671.953	Positive charged surface: 368.982	Negative charged surface: 302.971	Volume: 364.625
Hydrophobic surface: 505.091	Hydrophilic surface: 166.862

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.