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CHEMDIV-ZINC03048452

MMsINC code: MMs00908163

Type: Ionized
Formula: C₂₀H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+]1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-14-5-6-18(16-23)20(24)21-11-15-22-12-3-2-4-13-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9051 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -2.88144	SlogP: 0.58072	Reactive groups: 0

Topological Properties
Globularity: 0.0841404	Sterimol/B1: 2.04874	Sterimol/B2: 3.02807	Sterimol/B3: 5.47542
Sterimol/B4: 10.0299	Sterimol/L: 16.7084

Surface and Volume Properties
Accessible surface: 679.081	Positive charged surface: 495.385	Negative charged surface: 183.696	Volume: 387.375
Hydrophobic surface: 557.903	Hydrophilic surface: 121.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00908162
CHEMDIV-ZINC03048452