MMsINC Database Search


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MMsINC code: MMs02829573

Type: Neutral
Formula: C₁₄H₁₄ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=S)NCCOc1ccccc1

InChI:

InChI=1/C14H14ClN3OS/c15-11-6-7-13(17-10-11)18-14(20)16-8-9-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8803 kcal/mol

Physical Properties
Molecular Weight: 307.805 g/mol	logS: -4.27696	SlogP: 3.1004	Reactive groups: 0

Topological Properties
Globularity: 0.0310306	Sterimol/B1: 2.90347	Sterimol/B2: 2.99709	Sterimol/B3: 3.36526
Sterimol/B4: 5.16728	Sterimol/L: 19.1188

Surface and Volume Properties
Accessible surface: 557.718	Positive charged surface: 304.305	Negative charged surface: 253.413	Volume: 276.25
Hydrophobic surface: 451.082	Hydrophilic surface: 106.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.