MMsINC Database Search


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MMsINC code: MMs00709484

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₂S

SMILES:

Clc1cc(NC(=S)NCC=C)ccc1Cl

InChI:

InChI=1/C10H10Cl2N2S/c1-2-5-13-10(15)14-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6298 kcal/mol

Physical Properties
Molecular Weight: 261.176 g/mol	logS: -4.60964	SlogP: 3.4658	Reactive groups: 0

Topological Properties
Globularity: 0.0257064	Sterimol/B1: 2.21829	Sterimol/B2: 3.57784	Sterimol/B3: 3.65867
Sterimol/B4: 4.38248	Sterimol/L: 15.7225

Surface and Volume Properties
Accessible surface: 457.673	Positive charged surface: 195.944	Negative charged surface: 261.729	Volume: 223.25
Hydrophobic surface: 310.173	Hydrophilic surface: 147.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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.