MMsINC Database Search


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MMsINC code: MMs01329641

Type: Neutral
Formula: C₁₀H₁₁ClN₄S

SMILES:

Clc1ccc(NC(=S)N(N)CCC#N)cc1

InChI:

InChI=1/C10H11ClN4S/c11-8-2-4-9(5-3-8)14-10(16)15(13)7-1-6-12/h2-5H,1,7,13H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2604 kcal/mol

Physical Properties
Molecular Weight: 254.745 g/mol	logS: -3.61834	SlogP: 2.12618	Reactive groups: 0

Topological Properties
Globularity: 0.0715439	Sterimol/B1: 2.277	Sterimol/B2: 3.07534	Sterimol/B3: 3.83757
Sterimol/B4: 4.64331	Sterimol/L: 15.535

Surface and Volume Properties
Accessible surface: 457.283	Positive charged surface: 227.447	Negative charged surface: 229.836	Volume: 227.25
Hydrophobic surface: 267.951	Hydrophilic surface: 189.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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.