MMsINC Database Search


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MMsINC code: MMs00143096

Type: Ionized
Formula: C₁₉H₁₆NO₄S-

SMILES:

S(C1CC(=O)N(C1=O)c1cccc(C)c1C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H17NO4S/c1-11-6-5-8-14(12(11)2)20-17(21)10-16(18(20)22)25-15-9-4-3-7-13(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3108 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.57903	SlogP: 2.09114	Reactive groups: 0

Topological Properties
Globularity: 0.0326545	Sterimol/B1: 2.81468	Sterimol/B2: 3.17314	Sterimol/B3: 3.24416
Sterimol/B4: 7.26537	Sterimol/L: 15.8471

Surface and Volume Properties
Accessible surface: 565.787	Positive charged surface: 279.147	Negative charged surface: 286.64	Volume: 322.875
Hydrophobic surface: 415.754	Hydrophilic surface: 150.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00143095
ASINEX-ZINC00629007