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CHEMDIV-ZINC04885228

MMsINC code: MMs00961163

Type: Ionized
Formula: C₂₀H₂₃N₂O₃S-

SMILES:

S(CC(=O)[O-])c1c2CCCCc2nc2c1ccc(c2)C(=O)NC(CC)C

InChI:

InChI=1/C20H24N2O3S/c1-3-12(2)21-20(25)13-8-9-15-17(10-13)22-16-7-5-4-6-14(16)19(15)26-11-18(23)24/h8-10,12H,3-7,11H2,1-2H3,(H,21,25)(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.535 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -5.34224	SlogP: 2.48384	Reactive groups: 0

Topological Properties
Globularity: 0.0463604	Sterimol/B1: 2.2526	Sterimol/B2: 5.30124	Sterimol/B3: 5.82585
Sterimol/B4: 6.48519	Sterimol/L: 17.236

Surface and Volume Properties
Accessible surface: 633.23	Positive charged surface: 389.908	Negative charged surface: 239.009	Volume: 356.25
Hydrophobic surface: 428.831	Hydrophilic surface: 204.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00961162
CHEMDIV-ZINC04885228