MMsINC Database Search


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MMsINC code: MMs01327689

Type: Neutral
Formula: C₉H₁₂ClN₃OS

SMILES:

Clc1ccc(NC(=S)N(N)CCO)cc1

InChI:

InChI=1/C9H12ClN3OS/c10-7-1-3-8(4-2-7)12-9(15)13(11)5-6-14/h1-4,14H,5-6,11H2,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8725 kcal/mol

Physical Properties
Molecular Weight: 245.734 g/mol	logS: -3.15651	SlogP: 1.2048	Reactive groups: 0

Topological Properties
Globularity: 0.0817357	Sterimol/B1: 2.81271	Sterimol/B2: 3.07106	Sterimol/B3: 3.74766
Sterimol/B4: 4.69744	Sterimol/L: 14.0036

Surface and Volume Properties
Accessible surface: 439.73	Positive charged surface: 245.766	Negative charged surface: 193.965	Volume: 215.5
Hydrophobic surface: 287.251	Hydrophilic surface: 152.479

Pharmacophoric Properties
Hydrogen bond donors: 3	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.