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MMsINC code: MMs00906080

Type: Ionized
Formula: C₁₇H₂₅N₄O₂S+

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C17H24N4O2S/c1-20-7-9-21(10-8-20)6-2-5-18-17(23)13-3-4-15-14(11-13)19-16(22)12-24-15/h3-4,11H,2,5-10,12H2,1H3,(H,18,23)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4814 kcal/mol

Physical Properties
Molecular Weight: 349.479 g/mol	logS: -3.02534	SlogP: -0.319	Reactive groups: 0

Topological Properties
Globularity: 0.0496978	Sterimol/B1: 2.44939	Sterimol/B2: 3.8648	Sterimol/B3: 4.19328
Sterimol/B4: 6.87936	Sterimol/L: 19.9262

Surface and Volume Properties
Accessible surface: 628.835	Positive charged surface: 475.243	Negative charged surface: 153.592	Volume: 339.625
Hydrophobic surface: 440.989	Hydrophilic surface: 187.846

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

search links for this molecule:

Parent related molecule:

MMs00906079
CHEMDIV-ZINC03035174