MMsINC Database Search


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MMsINC code: MMs03034051

Type: Neutral
Formula: C₁₆H₂₄N₄O₃S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(NCCN(CCN)CCN)ccc2

InChI:

InChI=1/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19H,7-12,17-18H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6001 kcal/mol

Physical Properties
Molecular Weight: 352.459 g/mol	logS: -2.3899	SlogP: 0.1521	Reactive groups: 0

Topological Properties
Globularity: 0.0446759	Sterimol/B1: 2.5415	Sterimol/B2: 3.13498	Sterimol/B3: 4.22441
Sterimol/B4: 7.06804	Sterimol/L: 17.5678

Surface and Volume Properties
Accessible surface: 613.636	Positive charged surface: 399.222	Negative charged surface: 204.577	Volume: 326.625
Hydrophobic surface: 360.663	Hydrophilic surface: 252.973

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03034052
PUBCHEM-ZINC03651092