MMsINC Database Search


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MMsINC code: MMs01048979

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2

InChI:

InChI=1/C22H29N3O3S/c1-17-6-8-23(9-7-17)21(26)15-25-14-20(18-4-2-3-5-19(18)25)29-16-22(27)24-10-12-28-13-11-24/h2-5,14,17H,6-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8557 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -4.2842	SlogP: 3.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0419671	Sterimol/B1: 3.31129	Sterimol/B2: 3.4075	Sterimol/B3: 3.99137
Sterimol/B4: 9.77296	Sterimol/L: 19.9647

Surface and Volume Properties
Accessible surface: 712.205	Positive charged surface: 510.755	Negative charged surface: 195.142	Volume: 404.125
Hydrophobic surface: 582.319	Hydrophilic surface: 129.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.