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MMsINC code: MMs02638153

Type: Neutral
Formula: C₁₃H₂₀N₄O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)NCCN2CCOCC2)cc1

InChI:

InChI=1/C13H20N4O3S2/c14-22(18,19)12-3-1-11(2-4-12)16-13(21)15-5-6-17-7-9-20-10-8-17/h1-4H,5-10H2,(H2,14,18,19)(H2,15,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9282 kcal/mol

Physical Properties
Molecular Weight: 344.46 g/mol	logS: -3.06081	SlogP: -0.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0375737	Sterimol/B1: 2.52885	Sterimol/B2: 3.81198	Sterimol/B3: 4.01089
Sterimol/B4: 4.03374	Sterimol/L: 19.316

Surface and Volume Properties
Accessible surface: 583.328	Positive charged surface: 394.349	Negative charged surface: 188.979	Volume: 299.5
Hydrophobic surface: 346.899	Hydrophilic surface: 236.429

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02638154
PUBCHEM-ZINC00193881