MMsINC Database Search


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MMsINC code: MMs01316763

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₂S

SMILES:

Clc1cc(NC=2SC(CN=2)C)ccc1Cl

InChI:

InChI=1/C10H10Cl2N2S/c1-6-5-13-10(15-6)14-7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3,(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5711 kcal/mol

Physical Properties
Molecular Weight: 261.176 g/mol	logS: -4.67421	SlogP: 3.8966	Reactive groups: 0

Topological Properties
Globularity: 0.0488427	Sterimol/B1: 2.31854	Sterimol/B2: 3.69067	Sterimol/B3: 3.80661
Sterimol/B4: 5.37403	Sterimol/L: 14.0369

Surface and Volume Properties
Accessible surface: 442.511	Positive charged surface: 209.571	Negative charged surface: 232.94	Volume: 219.375
Hydrophobic surface: 349.1	Hydrophilic surface: 93.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.