MMsINC Database Search


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MMsINC code: MMs00285476

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(Oc1c2ncccc2ccc1)(=O)(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H15NO3S/c1-2-13-8-10-15(11-9-13)22(19,20)21-16-7-3-5-14-6-4-12-18-17(14)16/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.881 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -5.05989	SlogP: 3.56487	Reactive groups: 0

Topological Properties
Globularity: 0.114929	Sterimol/B1: 2.49001	Sterimol/B2: 4.57898	Sterimol/B3: 4.91846
Sterimol/B4: 6.0953	Sterimol/L: 14.1259

Surface and Volume Properties
Accessible surface: 494.732	Positive charged surface: 278.604	Negative charged surface: 212.571	Volume: 285.375
Hydrophobic surface: 392.697	Hydrophilic surface: 102.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.