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MMsINC code: MMs02147081

Type: Neutral
Formula: C₁₁H₁₅Cl₂N₄S+

SMILES:

Clc1cc(NC(=[NH2+])NC(=S)NC(C)C)ccc1Cl

InChI:

InChI=1/C11H14Cl2N4S/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H4,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-50.255 kcal/mol

Physical Properties
Molecular Weight: 306.241 g/mol	logS: -5.19105	SlogP: 1.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0509027	Sterimol/B1: 2.3264	Sterimol/B2: 3.73047	Sterimol/B3: 4.71715
Sterimol/B4: 4.92086	Sterimol/L: 17.1049

Surface and Volume Properties
Accessible surface: 535.883	Positive charged surface: 267.534	Negative charged surface: 268.35	Volume: 269.875
Hydrophobic surface: 345.057	Hydrophilic surface: 190.826

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

MMs02147082
MAYBRIDGE-ZINC00173283