MMsINC Database Search


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MMsINC code: MMs01715582

Type: Neutral
Formula: C₁₇H₁₈ClFN₅S+

SMILES:

Clc1cccc(F)c1C[NH+](CN1N=NN(c2ccc(cc2)C)C1=S)C

InChI:

InChI=1/C17H17ClFN5S/c1-12-6-8-13(9-7-12)24-17(25)23(20-21-24)11-22(2)10-14-15(18)4-3-5-16(14)19/h3-9H,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7393 kcal/mol

Physical Properties
Molecular Weight: 378.883 g/mol	logS: -5.69504	SlogP: 3.41542	Reactive groups: 0

Topological Properties
Globularity: 0.0383628	Sterimol/B1: 2.57943	Sterimol/B2: 4.02205	Sterimol/B3: 4.27103
Sterimol/B4: 6.03671	Sterimol/L: 18.846

Surface and Volume Properties
Accessible surface: 606.474	Positive charged surface: 308.239	Negative charged surface: 298.236	Volume: 340.75
Hydrophobic surface: 517.792	Hydrophilic surface: 88.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01715583
ENAMINE-ZINC06943638