MMsINC Database Search


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MMsINC code: MMs03683778

Type: Neutral
Formula: C₁₀H₁₅NO₄S₂

SMILES:

S(C(NOS(O)(=O)=O)Cc1ccccc1)CC

InChI:

InChI=1/C10H15NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,12,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4716 kcal/mol

Physical Properties
Molecular Weight: 277.365 g/mol	logS: -2.59213	SlogP: 1.06657	Reactive groups: 0

Topological Properties
Globularity: 0.126047	Sterimol/B1: 2.15441	Sterimol/B2: 3.23268	Sterimol/B3: 3.67855
Sterimol/B4: 8.22345	Sterimol/L: 13.8972

Surface and Volume Properties
Accessible surface: 485.008	Positive charged surface: 269.187	Negative charged surface: 215.82	Volume: 235.875
Hydrophobic surface: 307.257	Hydrophilic surface: 177.751

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03683779
PUBCHEM-ZINC06357437