MMsINC Database Search


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MMsINC code: MMs02687792

Type: Neutral
Formula: C₁₃H₂₀N₄O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)CCO)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7681 kcal/mol

Physical Properties
Molecular Weight: 344.46 g/mol	logS: -2.84658	SlogP: -0.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0419096	Sterimol/B1: 2.79155	Sterimol/B2: 3.76922	Sterimol/B3: 4.03742
Sterimol/B4: 4.3543	Sterimol/L: 18.0384

Surface and Volume Properties
Accessible surface: 571.284	Positive charged surface: 379.778	Negative charged surface: 191.506	Volume: 298.25
Hydrophobic surface: 329.587	Hydrophilic surface: 241.697

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

MMs02687793
PUBCHEM-ZINC00469330