MMsINC Database Search


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MMsINC code: MMs02594755

Type: Ionized
Formula: C₁₇H₁₇N₂O₄S₂-

SMILES:

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

InChI:

InChI=1/C17H18N2O4S2/c1-9(2)13(16(22)23)18-14(20)11-6-4-10(5-7-11)8-12-15(21)19(3)17(24)25-12/h4-9,13H,1-3H3,(H,18,20)(H,22,23)/p-1/b12-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2876 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -5.37112	SlogP: 1.0219	Reactive groups: 0

Topological Properties
Globularity: 0.0629612	Sterimol/B1: 3.42123	Sterimol/B2: 3.66506	Sterimol/B3: 4.83777
Sterimol/B4: 5.63819	Sterimol/L: 19.1847

Surface and Volume Properties
Accessible surface: 622.747	Positive charged surface: 320.231	Negative charged surface: 302.517	Volume: 335.75
Hydrophobic surface: 338.089	Hydrophilic surface: 284.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02594754
OTAVA-ZINC05374745