MMsINC Database Search


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MMsINC code: MMs02095174

Type: Neutral
Formula: C₉H₈ClN₃S

SMILES:

Clc1sc(cc1)-c1nc(nc(c1)C)N

InChI:

InChI=1/C9H8ClN3S/c1-5-4-6(13-9(11)12-5)7-2-3-8(10)14-7/h2-4H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.15359 kcal/mol

Physical Properties
Molecular Weight: 225.703 g/mol	logS: -3.98703	SlogP: 2.74912	Reactive groups: 0

Topological Properties
Globularity: 0.00894395	Sterimol/B1: 2.17944	Sterimol/B2: 2.34093	Sterimol/B3: 2.51199
Sterimol/B4: 6.76101	Sterimol/L: 13.02

Surface and Volume Properties
Accessible surface: 418.258	Positive charged surface: 201.414	Negative charged surface: 216.844	Volume: 193
Hydrophobic surface: 309.172	Hydrophilic surface: 109.086

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.