MMsINC Database Search


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MMsINC code: MMs02220768

Type: Neutral
Formula: C₈H₁₀ClN₃S

SMILES:

Clc1ccc(NNC(=S)NC)cc1

InChI:

InChI=1/C8H10ClN3S/c1-10-8(13)12-11-7-4-2-6(9)3-5-7/h2-5,11H,1H3,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2879 kcal/mol

Physical Properties
Molecular Weight: 215.708 g/mol	logS: -2.89484	SlogP: 1.7608	Reactive groups: 0

Topological Properties
Globularity: 0.00690758	Sterimol/B1: 2.37485	Sterimol/B2: 2.37526	Sterimol/B3: 3.31678
Sterimol/B4: 5.05577	Sterimol/L: 14.0859

Surface and Volume Properties
Accessible surface: 413.789	Positive charged surface: 203.9	Negative charged surface: 209.889	Volume: 193.25
Hydrophobic surface: 300.393	Hydrophilic surface: 113.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.