MMsINC Database Search


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MMsINC code: MMs02229726

Type: Neutral
Formula: C₁₀H₁₀ClN₃OS

SMILES:

Clc1cc(NC(=O)N2CCNC2=S)ccc1

InChI:

InChI=1/C10H10ClN3OS/c11-7-2-1-3-8(6-7)13-9(15)14-5-4-12-10(14)16/h1-3,6H,4-5H2,(H,12,16)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4766 kcal/mol

Physical Properties
Molecular Weight: 255.729 g/mol	logS: -3.66882	SlogP: 2.062	Reactive groups: 0

Topological Properties
Globularity: 0.0212297	Sterimol/B1: 2.58354	Sterimol/B2: 2.63101	Sterimol/B3: 2.93071
Sterimol/B4: 6.43707	Sterimol/L: 13.135

Surface and Volume Properties
Accessible surface: 442.213	Positive charged surface: 231.308	Negative charged surface: 210.905	Volume: 217.375
Hydrophobic surface: 309.04	Hydrophilic surface: 133.173

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.