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CHEMSTAR-ZINC04554487

MMsINC code: MMs01118066

Type: Ionized
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OC)c1NC(=O)C[NH2+]CCC

InChI:

InChI=1/C22H29N3O3S/c1-3-13-23-14-19(26)25-22-20(15-9-5-4-6-12-18(15)29-22)21(27)24-16-10-7-8-11-17(16)28-2/h7-8,10-11,23H,3-6,9,12-14H2,1-2H3,(H,24,27)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.117 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -5.44791	SlogP: 3.18974	Reactive groups: 0

Topological Properties
Globularity: 0.0399525	Sterimol/B1: 3.66475	Sterimol/B2: 3.66536	Sterimol/B3: 7.00612
Sterimol/B4: 7.92758	Sterimol/L: 19.0789

Surface and Volume Properties
Accessible surface: 726.482	Positive charged surface: 536.996	Negative charged surface: 189.486	Volume: 412
Hydrophobic surface: 610.003	Hydrophilic surface: 116.479

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

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Parent related molecule:

MMs01118065
CHEMSTAR-ZINC04554487