MMsINC Database Search


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MMsINC code: MMs03806628

Type: Neutral
Formula: C₁₂H₁₂ClN₃S

SMILES:

Clc1nc(SCCc2ccccc2)nc(N)c1

InChI:

InChI=1/C12H12ClN3S/c13-10-8-11(14)16-12(15-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.15519 kcal/mol

Physical Properties
Molecular Weight: 265.768 g/mol	logS: -4.81794	SlogP: 3.04697	Reactive groups: 0

Topological Properties
Globularity: 0.0630174	Sterimol/B1: 3.61716	Sterimol/B2: 3.61863	Sterimol/B3: 4.36978
Sterimol/B4: 4.96963	Sterimol/L: 15.3767

Surface and Volume Properties
Accessible surface: 499.579	Positive charged surface: 251.467	Negative charged surface: 248.113	Volume: 238.75
Hydrophobic surface: 346.508	Hydrophilic surface: 153.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.