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MMsINC code: MMs03165977

Type: Neutral
Formula: C₁₇H₂₆N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)C2CCCCC2)cc1

InChI:

InChI=1/C17H26N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h6-9,15H,1-5,10-13H2,(H,19,24)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6056 kcal/mol

Physical Properties
Molecular Weight: 382.553 g/mol	logS: -4.52026	SlogP: 1.9811	Reactive groups: 0

Topological Properties
Globularity: 0.0485277	Sterimol/B1: 3.54506	Sterimol/B2: 3.57557	Sterimol/B3: 3.83648
Sterimol/B4: 4.95965	Sterimol/L: 19.417

Surface and Volume Properties
Accessible surface: 627.406	Positive charged surface: 419.979	Negative charged surface: 207.427	Volume: 349.75
Hydrophobic surface: 434.597	Hydrophilic surface: 192.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03165978
PUBCHEM-ZINC04750563