MMsINC Database Search


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MMsINC code: MMs03152983

Type: Neutral
Formula: C₁₁H₁₃ClN₄S₂

SMILES:

Clc1ccc(NC(=S)NNC(=S)NCC=C)cc1

InChI:

InChI=1/C11H13ClN4S2/c1-2-7-13-10(17)15-16-11(18)14-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H2,13,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.704 kcal/mol

Physical Properties
Molecular Weight: 300.838 g/mol	logS: -4.85456	SlogP: 2.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0270226	Sterimol/B1: 2.097	Sterimol/B2: 3.70396	Sterimol/B3: 4.27932
Sterimol/B4: 5.81964	Sterimol/L: 17.8959

Surface and Volume Properties
Accessible surface: 532.361	Positive charged surface: 225.097	Negative charged surface: 307.263	Volume: 262.625
Hydrophobic surface: 288.617	Hydrophilic surface: 243.744

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.