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CHEMDIV-ZINC04885252

MMsINC code: MMs00961178

Type: Ionized
Formula: C₂₁H₂₅N₂O₃S-

SMILES:

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

InChI:

InChI=1/C21H26N2O3S/c1-13(2)9-10-22-21(26)14-7-8-16-18(11-14)23-17-6-4-3-5-15(17)20(16)27-12-19(24)25/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,22,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8263 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -6.04547	SlogP: 2.73144	Reactive groups: 0

Topological Properties
Globularity: 0.0296876	Sterimol/B1: 2.27189	Sterimol/B2: 4.64579	Sterimol/B3: 5.43871
Sterimol/B4: 6.98751	Sterimol/L: 19.2182

Surface and Volume Properties
Accessible surface: 667.933	Positive charged surface: 425.218	Negative charged surface: 239.801	Volume: 370.5
Hydrophobic surface: 456.753	Hydrophilic surface: 211.18

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

MMs00961177
CHEMDIV-ZINC04885252