MMsINC Database Search


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MMsINC code: MMs03129192

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

[S+](=O)(N=S(=O)([O-])c1ccc(cc1)C)(C)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO3S2/c1-12-4-8-14(9-5-12)20(3,17)16-21(18,19)15-10-6-13(2)7-11-15/h4-11H,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0637 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -4.54378	SlogP: 3.25414	Reactive groups: 0

Topological Properties
Globularity: 0.105023	Sterimol/B1: 2.45973	Sterimol/B2: 3.32444	Sterimol/B3: 4.25264
Sterimol/B4: 7.517	Sterimol/L: 16.2351

Surface and Volume Properties
Accessible surface: 558.303	Positive charged surface: 282.449	Negative charged surface: 275.855	Volume: 291
Hydrophobic surface: 483.744	Hydrophilic surface: 74.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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: no related molecules available.