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MMsINC code: MMs01275239

Type: Neutral
Formula: C₁₂H₁₆ClN₄S+

SMILES:

Clc1ccc(N2C(=NNC2=S)C([NH+](C)C)C)cc1

InChI:

InChI=1/C12H15ClN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9867 kcal/mol

Physical Properties
Molecular Weight: 283.807 g/mol	logS: -4.05343	SlogP: 0.881	Reactive groups: 0

Topological Properties
Globularity: 0.145906	Sterimol/B1: 2.28775	Sterimol/B2: 3.55268	Sterimol/B3: 4.5635
Sterimol/B4: 7.01024	Sterimol/L: 13.356

Surface and Volume Properties
Accessible surface: 490.435	Positive charged surface: 281.319	Negative charged surface: 209.116	Volume: 264
Hydrophobic surface: 307.522	Hydrophilic surface: 182.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01275240
ENAMINE-ZINC02650746