MMsINC Database Search


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MMsINC code: MMs02594752

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S₃

SMILES:

S1\C(=C/c2ccc(cc2)C(=O)NC(C(O)=O)CS)\C(=O)N(C)C1=S

InChI:

InChI=1/C15H14N2O4S3/c1-17-13(19)11(24-15(17)23)6-8-2-4-9(5-3-8)12(18)16-10(7-22)14(20)21/h2-6,10,22H,7H2,1H3,(H,16,18)(H,20,21)/b11-6+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8423 kcal/mol

Physical Properties
Molecular Weight: 382.485 g/mol	logS: -5.36838	SlogP: 1.6304	Reactive groups: 1

Topological Properties
Globularity: 0.0401553	Sterimol/B1: 2.91089	Sterimol/B2: 3.22107	Sterimol/B3: 3.62771
Sterimol/B4: 7.52294	Sterimol/L: 18.234

Surface and Volume Properties
Accessible surface: 603.26	Positive charged surface: 300.122	Negative charged surface: 303.138	Volume: 319.25
Hydrophobic surface: 296.204	Hydrophilic surface: 307.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02594753
OTAVA-ZINC05374744