MMsINC Database Search


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MMsINC code: MMs00916570

Type: Ionized
Formula: C₁₈H₁₅N₂O₃S₂-

SMILES:

s1c2cc(NC(=O)c3ccccc3C(=O)[O-])ccc2nc1SC(C)C

InChI:

InChI=1/C18H16N2O3S2/c1-10(2)24-18-20-14-8-7-11(9-15(14)25-18)19-16(21)12-5-3-4-6-13(12)17(22)23/h3-10H,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9537 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -6.54739	SlogP: 3.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0195225	Sterimol/B1: 1.99779	Sterimol/B2: 4.43656	Sterimol/B3: 4.55138
Sterimol/B4: 4.6629	Sterimol/L: 19.725

Surface and Volume Properties
Accessible surface: 608.458	Positive charged surface: 301.688	Negative charged surface: 306.77	Volume: 329.125
Hydrophobic surface: 422.302	Hydrophilic surface: 186.156

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

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Parent related molecule:

MMs00916569
CHEMDIV-ZINC03670745