MMsINC Database Search


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MMsINC code: MMs02172562

Type: Neutral
Formula: C₁₀H₁₂ClN₃S₂

SMILES:

Clc1cc(NC(=S)NC(SC)=N)c(cc1)C

InChI:

InChI=1/C10H12ClN3S2/c1-6-3-4-7(11)5-8(6)13-10(15)14-9(12)16-2/h3-5H,1-2H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1333 kcal/mol

Physical Properties
Molecular Weight: 273.812 g/mol	logS: -5.19382	SlogP: 3.23259	Reactive groups: 0

Topological Properties
Globularity: 0.0333614	Sterimol/B1: 1.99034	Sterimol/B2: 2.7947	Sterimol/B3: 3.1099
Sterimol/B4: 7.99588	Sterimol/L: 14.6847

Surface and Volume Properties
Accessible surface: 472.369	Positive charged surface: 218.269	Negative charged surface: 254.101	Volume: 236
Hydrophobic surface: 316.966	Hydrophilic surface: 155.403

Pharmacophoric Properties
Hydrogen bond donors: 3	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.