MMsINC Database Search


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MMsINC code: MMs00134206

Type: Neutral
Formula: C₁₀H₁₁ClN₄S

SMILES:

Clc1ccc(NCC2=NNC(=S)N2C)cc1

InChI:

InChI=1/C10H11ClN4S/c1-15-9(13-14-10(15)16)6-12-8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.342 kcal/mol

Physical Properties
Molecular Weight: 254.745 g/mol	logS: -3.61966	SlogP: 1.8853	Reactive groups: 0

Topological Properties
Globularity: 0.0107522	Sterimol/B1: 2.17091	Sterimol/B2: 2.37573	Sterimol/B3: 2.37689
Sterimol/B4: 5.75826	Sterimol/L: 16.3313

Surface and Volume Properties
Accessible surface: 461.313	Positive charged surface: 233.167	Negative charged surface: 228.146	Volume: 227.625
Hydrophobic surface: 304.071	Hydrophilic surface: 157.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.