MMsINC Database Search


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MMsINC code: MMs01655255

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

S(Cc1ccccc1)CCNC(=O)COC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C23H23NO4S/c1-27-21-14-19-10-6-5-9-18(19)13-20(21)23(26)28-15-22(25)24-11-12-29-16-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.236 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.62722	SlogP: 4.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0140913	Sterimol/B1: 2.56365	Sterimol/B2: 3.61588	Sterimol/B3: 3.6195
Sterimol/B4: 9.42801	Sterimol/L: 23.5262

Surface and Volume Properties
Accessible surface: 751.494	Positive charged surface: 479.073	Negative charged surface: 260.204	Volume: 392.125
Hydrophobic surface: 627.709	Hydrophilic surface: 123.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.