MMsINC Database Search


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MMsINC code: MMs02877363

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₄OS

SMILES:

Clc1cc(NC(=O)NNC(=S)Nc2ccccc2)ccc1Cl

InChI:

InChI=1/C14H12Cl2N4OS/c15-11-7-6-10(8-12(11)16)17-13(21)19-20-14(22)18-9-4-2-1-3-5-9/h1-8H,(H2,17,19,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.032 kcal/mol

Physical Properties
Molecular Weight: 355.249 g/mol	logS: -5.88141	SlogP: 4.0165	Reactive groups: 0

Topological Properties
Globularity: 0.0297205	Sterimol/B1: 2.99654	Sterimol/B2: 3.54707	Sterimol/B3: 3.73397
Sterimol/B4: 4.57519	Sterimol/L: 19.4145

Surface and Volume Properties
Accessible surface: 578.042	Positive charged surface: 234.164	Negative charged surface: 343.878	Volume: 295.25
Hydrophobic surface: 421.396	Hydrophilic surface: 156.646

Pharmacophoric Properties
Hydrogen bond donors: 4	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.