MMsINC Database Search


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MMsINC code: MMs03545085

Type: Neutral
Formula: C₉H₁₁Cl₂N₃S

SMILES:

ClN(Cl)CC(SC(N)=N)c1ccccc1

InChI:

InChI=1/C9H11Cl2N3S/c10-14(11)6-8(15-9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.954 kcal/mol

Physical Properties
Molecular Weight: 264.18 g/mol	logS: -4.11938	SlogP: 3.05947	Reactive groups: 0

Topological Properties
Globularity: 0.177022	Sterimol/B1: 3.16036	Sterimol/B2: 3.58925	Sterimol/B3: 3.88864
Sterimol/B4: 6.34308	Sterimol/L: 12.5711

Surface and Volume Properties
Accessible surface: 438.092	Positive charged surface: 200.88	Negative charged surface: 237.212	Volume: 224
Hydrophobic surface: 302.778	Hydrophilic surface: 135.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.