MMsINC Database Search


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MMsINC code: MMs02281998

Type: Neutral
Formula: C₁₄H₁₄ClN₅S₂

SMILES:

Clc1ccc(NC(=S)NNC(=S)NNc2ccccc2)cc1

InChI:

InChI=1/C14H14ClN5S2/c15-10-6-8-11(9-7-10)16-13(21)18-20-14(22)19-17-12-4-2-1-3-5-12/h1-9,17H,(H2,16,18,21)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.027 kcal/mol

Physical Properties
Molecular Weight: 351.886 g/mol	logS: -5.69791	SlogP: 3.0326	Reactive groups: 0

Topological Properties
Globularity: 0.0220708	Sterimol/B1: 2.89278	Sterimol/B2: 3.24689	Sterimol/B3: 3.38701
Sterimol/B4: 8.23493	Sterimol/L: 17.8239

Surface and Volume Properties
Accessible surface: 595.814	Positive charged surface: 239.465	Negative charged surface: 356.349	Volume: 306.625
Hydrophobic surface: 402.529	Hydrophilic surface: 193.285

Pharmacophoric Properties
Hydrogen bond donors: 5	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.