MMsINC Database Search


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MMsINC code: MMs02160366

Type: Neutral
Formula: C₉H₁₀Cl₂N₂OS

SMILES:

Clc1c(NC(=S)NCCO)cccc1Cl

InChI:

InChI=1/C9H10Cl2N2OS/c10-6-2-1-3-7(8(6)11)13-9(15)12-4-5-14/h1-3,14H,4-5H2,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4254 kcal/mol

Physical Properties
Molecular Weight: 265.164 g/mol	logS: -3.91087	SlogP: 2.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0420102	Sterimol/B1: 2.52141	Sterimol/B2: 2.65411	Sterimol/B3: 3.82865
Sterimol/B4: 6.37013	Sterimol/L: 13.9513

Surface and Volume Properties
Accessible surface: 450.382	Positive charged surface: 223.957	Negative charged surface: 226.424	Volume: 216.75
Hydrophobic surface: 318.91	Hydrophilic surface: 131.472

Pharmacophoric Properties
Hydrogen bond donors: 3	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.