MMsINC Database Search


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MMsINC code: MMs02630105

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₄S

SMILES:

Clc1ccc(cc1)C(Nc1ccc(Cl)cc1)NNC(=S)N

InChI:

InChI=1/C14H14Cl2N4S/c15-10-3-1-9(2-4-10)13(19-20-14(17)21)18-12-7-5-11(16)6-8-12/h1-8,13,18-19H,(H3,17,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2766 kcal/mol

Physical Properties
Molecular Weight: 341.266 g/mol	logS: -4.96912	SlogP: 3.5374	Reactive groups: 0

Topological Properties
Globularity: 0.146248	Sterimol/B1: 2.91733	Sterimol/B2: 5.22896	Sterimol/B3: 5.67594
Sterimol/B4: 6.56642	Sterimol/L: 15.5037

Surface and Volume Properties
Accessible surface: 567.363	Positive charged surface: 222.531	Negative charged surface: 344.832	Volume: 294.75
Hydrophobic surface: 406.836	Hydrophilic surface: 160.527

Pharmacophoric Properties
Hydrogen bond donors: 4	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.