MMsINC Database Search


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MMsINC code: MMs01665338

Type: Ionized
Formula: C₁₇H₂₉N₄O₃S+

SMILES:

S(=O)(=O)(NNC(=O)CCN1CC[NH+](CC1)Cc1ccccc1)CCC

InChI:

InChI=1/C17H28N4O3S/c1-2-14-25(23,24)19-18-17(22)8-9-20-10-12-21(13-11-20)15-16-6-4-3-5-7-16/h3-7,19H,2,8-15H2,1H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9647 kcal/mol

Physical Properties
Molecular Weight: 369.51 g/mol	logS: -2.06516	SlogP: -0.5958	Reactive groups: 0

Topological Properties
Globularity: 0.0327216	Sterimol/B1: 3.513	Sterimol/B2: 3.93874	Sterimol/B3: 3.95816
Sterimol/B4: 5.07397	Sterimol/L: 22.4187

Surface and Volume Properties
Accessible surface: 680.575	Positive charged surface: 469.502	Negative charged surface: 211.074	Volume: 358.875
Hydrophobic surface: 509.705	Hydrophilic surface: 170.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01665336
ENAMINE-ZINC06508986