MMsINC Database Search


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MMsINC code: MMs00847235

Type: Ionized
Formula: C₁₇H₁₆NO₃S-

SMILES:

S(c1ccc(cc1NC(=O)CC)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H17NO3S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)22-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2624 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -5.34513	SlogP: 2.85822	Reactive groups: 0

Topological Properties
Globularity: 0.0893624	Sterimol/B1: 2.55487	Sterimol/B2: 3.36646	Sterimol/B3: 4.55951
Sterimol/B4: 10.0468	Sterimol/L: 15.5761

Surface and Volume Properties
Accessible surface: 571.201	Positive charged surface: 302.975	Negative charged surface: 268.227	Volume: 299.25
Hydrophobic surface: 394.732	Hydrophilic surface: 176.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00847234
CHEMDIV-ZINC00259941