MMsINC Database Search


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MMsINC code: MMs02140433

Type: Neutral
Formula: C₉H₁₁Cl₂N₃OS

SMILES:

Clc1ccc(Cl)cc1NC(=S)N(N)CCO

InChI:

InChI=1/C9H11Cl2N3OS/c10-6-1-2-7(11)8(5-6)13-9(16)14(12)3-4-15/h1-2,5,15H,3-4,12H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0323 kcal/mol

Physical Properties
Molecular Weight: 280.179 g/mol	logS: -3.8908	SlogP: 1.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0864153	Sterimol/B1: 2.85599	Sterimol/B2: 3.85499	Sterimol/B3: 4.6288
Sterimol/B4: 5.20652	Sterimol/L: 12.8332

Surface and Volume Properties
Accessible surface: 457.621	Positive charged surface: 220.375	Negative charged surface: 237.246	Volume: 231
Hydrophobic surface: 313.659	Hydrophilic surface: 143.962

Pharmacophoric Properties
Hydrogen bond donors: 3	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.