MMsINC Database Search


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MMsINC code: MMs02712372

Type: Neutral
Formula: C₁₁H₁₀ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=S)NCc1occc1

InChI:

InChI=1/C11H10ClN3OS/c12-8-3-4-10(13-6-8)15-11(17)14-7-9-2-1-5-16-9/h1-6H,7H2,(H2,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6042 kcal/mol

Physical Properties
Molecular Weight: 267.74 g/mol	logS: -3.95171	SlogP: 3.081	Reactive groups: 0

Topological Properties
Globularity: 0.0303614	Sterimol/B1: 3.01497	Sterimol/B2: 3.461	Sterimol/B3: 3.50938
Sterimol/B4: 4.70025	Sterimol/L: 16.6171

Surface and Volume Properties
Accessible surface: 477.425	Positive charged surface: 231.144	Negative charged surface: 246.281	Volume: 230.125
Hydrophobic surface: 356.905	Hydrophilic surface: 120.52

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.