MMsINC Database Search


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MMsINC code: MMs02170552

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(=O)(=NC(=O)c1oc2c(c1)cccc2)(C)c1ccc(cc1)C

InChI:

InChI=1/C17H15NO3S/c1-12-7-9-14(10-8-12)22(2,20)18-17(19)16-11-13-5-3-4-6-15(13)21-16/h3-11H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3643 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -5.69362	SlogP: 4.14342	Reactive groups: 0

Topological Properties
Globularity: 0.0532072	Sterimol/B1: 2.64961	Sterimol/B2: 3.42809	Sterimol/B3: 4.01342
Sterimol/B4: 7.1397	Sterimol/L: 17.4978

Surface and Volume Properties
Accessible surface: 562.501	Positive charged surface: 295.767	Negative charged surface: 261.407	Volume: 287.625
Hydrophobic surface: 493.939	Hydrophilic surface: 68.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	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.