MMsINC Database Search


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MMsINC code: MMs01623386

Type: Neutral
Formula: C₁₅H₁₉ClN₄O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=S)N(CCC#N)C

InChI:

InChI=1/C15H19ClN4O3S2/c1-19(6-2-5-17)15(24)18-14-11-12(3-4-13(14)16)25(21,22)20-7-9-23-10-8-20/h3-4,11H,2,6-10H2,1H3,(H,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.536 kcal/mol

Physical Properties
Molecular Weight: 402.927 g/mol	logS: -3.9744	SlogP: 1.90318	Reactive groups: 0

Topological Properties
Globularity: 0.0745603	Sterimol/B1: 2.18973	Sterimol/B2: 5.53287	Sterimol/B3: 5.57777
Sterimol/B4: 6.53439	Sterimol/L: 16.111

Surface and Volume Properties
Accessible surface: 618.579	Positive charged surface: 380.953	Negative charged surface: 237.626	Volume: 343
Hydrophobic surface: 428.73	Hydrophilic surface: 189.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.