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MMsINC code: MMs01947699

Type: Ionized
Formula: C₁₅H₁₇N₂O₃S-

SMILES:

S(CCC(NC(=O)Cc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.829 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -3.33232	SlogP: 0.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0498249	Sterimol/B1: 2.42347	Sterimol/B2: 2.54486	Sterimol/B3: 3.80261
Sterimol/B4: 8.10751	Sterimol/L: 15.8915

Surface and Volume Properties
Accessible surface: 556.62	Positive charged surface: 302.014	Negative charged surface: 249.753	Volume: 288.125
Hydrophobic surface: 362.975	Hydrophilic surface: 193.645

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

search links for this molecule:

Parent related molecule:

MMs01947698
IBS-ZINC05450946