MMsINC Database Search


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MMsINC code: MMs01732323

Type: Neutral
Formula: C₁₆H₁₇ClN₃S+

SMILES:

Clc1cc(N2C[NH+](CNC2=S)Cc2ccccc2)ccc1

InChI:

InChI=1/C16H16ClN3S/c17-14-7-4-8-15(9-14)20-12-19(11-18-16(20)21)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.36592 kcal/mol

Physical Properties
Molecular Weight: 318.852 g/mol	logS: -4.71131	SlogP: 2.301	Reactive groups: 0

Topological Properties
Globularity: 0.0770325	Sterimol/B1: 3.2294	Sterimol/B2: 3.45807	Sterimol/B3: 4.46992
Sterimol/B4: 6.80104	Sterimol/L: 15.6845

Surface and Volume Properties
Accessible surface: 548.575	Positive charged surface: 282.933	Negative charged surface: 265.643	Volume: 300.75
Hydrophobic surface: 435.502	Hydrophilic surface: 113.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01732324
IBS-ZINC00201678