MMsINC Database Search


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MMsINC code: MMs03784398

Type: Neutral
Formula: C₁₄H₁₃NO₃S₂

SMILES:

s1cccc1CSCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H13NO3S2/c16-13(9-19-8-10-4-3-7-20-10)15-12-6-2-1-5-11(12)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0228 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -4.12282	SlogP: 3.5846	Reactive groups: 0

Topological Properties
Globularity: 0.0303992	Sterimol/B1: 3.21294	Sterimol/B2: 3.45183	Sterimol/B3: 3.61115
Sterimol/B4: 6.495	Sterimol/L: 16.8705

Surface and Volume Properties
Accessible surface: 541.451	Positive charged surface: 287.136	Negative charged surface: 254.316	Volume: 270.25
Hydrophobic surface: 386.194	Hydrophilic surface: 155.257

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

MMs03784399
PUBCHEM-ZINC06528639