MMsINC Database Search


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MMsINC code: MMs02264510

Type: Neutral
Formula: C₁₂H₁₅NO₃S₂

SMILES:

S(CC(NC(=O)c1ccccc1)C(O)=O)CSC

InChI:

InChI=1/C12H15NO3S2/c1-17-8-18-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.452 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -3.21611	SlogP: 1.9233	Reactive groups: 0

Topological Properties
Globularity: 0.0827602	Sterimol/B1: 2.16479	Sterimol/B2: 3.07893	Sterimol/B3: 3.54917
Sterimol/B4: 9.45885	Sterimol/L: 13.4725

Surface and Volume Properties
Accessible surface: 511.22	Positive charged surface: 277.174	Negative charged surface: 234.046	Volume: 260.25
Hydrophobic surface: 322.131	Hydrophilic surface: 189.089

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02264511
NCID-ZINC01614704