MMsINC Database Search


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MMsINC code: MMs03033678

Type: Neutral
Formula: C₁₈H₂₇N₃O₂S

SMILES:

S(=O)(=O)(NCCCCCCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0344 kcal/mol

Physical Properties
Molecular Weight: 349.499 g/mol	logS: -3.52659	SlogP: 2.7032	Reactive groups: 0

Topological Properties
Globularity: 0.0921921	Sterimol/B1: 2.06772	Sterimol/B2: 4.44215	Sterimol/B3: 5.28769
Sterimol/B4: 8.7801	Sterimol/L: 18.5578

Surface and Volume Properties
Accessible surface: 644.899	Positive charged surface: 471.113	Negative charged surface: 165.874	Volume: 346.5
Hydrophobic surface: 501.846	Hydrophilic surface: 143.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03033679
PUBCHEM-ZINC03649968