MMsINC Database Search


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MMsINC code: MMs01401460

Type: Neutral
Formula: C₁₅H₂₀N₄O₃S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)N(CCC#N)C)cc1

InChI:

InChI=1/C15H20N4O3S2/c1-18(8-2-7-16)15(23)17-13-3-5-14(6-4-13)24(20,21)19-9-11-22-12-10-19/h3-6H,2,8-12H2,1H3,(H,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7703 kcal/mol

Physical Properties
Molecular Weight: 368.482 g/mol	logS: -3.24011	SlogP: 1.24978	Reactive groups: 0

Topological Properties
Globularity: 0.0443654	Sterimol/B1: 2.23561	Sterimol/B2: 2.51463	Sterimol/B3: 5.05827
Sterimol/B4: 6.44198	Sterimol/L: 18.2536

Surface and Volume Properties
Accessible surface: 599.069	Positive charged surface: 399.635	Negative charged surface: 199.433	Volume: 328
Hydrophobic surface: 399.41	Hydrophilic surface: 199.659

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.