MMsINC Database Search


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MMsINC code: MMs00473095

Type: Ionized
Formula: C₁₉H₁₆NO₄S-

SMILES:

S(CCC(NC(=O)c1c-2c(ccc1)C(=O)c1c-2cccc1)C(=O)[O-])C

InChI:

InChI=1/C19H17NO4S/c1-25-10-9-15(19(23)24)20-18(22)14-8-4-7-13-16(14)11-5-2-3-6-12(11)17(13)21/h2-8,15H,9-10H2,1H3,(H,20,22)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.724 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.83464	SlogP: 1.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0541843	Sterimol/B1: 2.45696	Sterimol/B2: 2.60102	Sterimol/B3: 4.13922
Sterimol/B4: 10.1594	Sterimol/L: 13.9428

Surface and Volume Properties
Accessible surface: 557.792	Positive charged surface: 263.283	Negative charged surface: 283.23	Volume: 324.125
Hydrophobic surface: 361.842	Hydrophilic surface: 195.95

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:

MMs00473094
AURORAFEINCHEMIE-ZINC05244892