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MMsINC code: MMs02618398

Type: Ionized
Formula: C₂₀H₁₄NO₃S₂-

SMILES:

S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(c2ccc(cc2)C(=O)[O-])C1=S

InChI:

InChI=1/C20H15NO3S2/c1-13(11-14-5-3-2-4-6-14)12-17-18(22)21(20(25)26-17)16-9-7-15(8-10-16)19(23)24/h2-12H,1H3,(H,23,24)/p-1/b13-11-,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2557 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -7.44133	SlogP: 3.4022	Reactive groups: 0

Topological Properties
Globularity: 0.20302	Sterimol/B1: 2.24767	Sterimol/B2: 2.4302	Sterimol/B3: 7.71549
Sterimol/B4: 7.94448	Sterimol/L: 14.9145

Surface and Volume Properties
Accessible surface: 591.604	Positive charged surface: 263.429	Negative charged surface: 328.175	Volume: 346.125
Hydrophobic surface: 375.666	Hydrophilic surface: 215.938

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:

MMs02618397
PHARMEK-ZINC00974449