MMsINC Database Search


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MMsINC code: MMs02873741

Type: Ionized
Formula: C₁₆H₁₀NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N(C)C1=S

InChI:

InChI=1/C16H11NO4S2/c1-17-14(18)13(23-16(17)22)8-9-6-7-12(21-9)10-4-2-3-5-11(10)15(19)20/h2-8H,1H3,(H,19,20)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4106 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -6.61455	SlogP: 2.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0707407	Sterimol/B1: 3.3508	Sterimol/B2: 4.69412	Sterimol/B3: 4.77923
Sterimol/B4: 6.36753	Sterimol/L: 15.1529

Surface and Volume Properties
Accessible surface: 548.364	Positive charged surface: 252.872	Negative charged surface: 295.492	Volume: 294.5
Hydrophobic surface: 340.392	Hydrophilic surface: 207.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02873740
PUBCHEM-ZINC02121086