MMsINC Database Search


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MMsINC code: MMs01356918

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

S(C1CCOC1=O)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

InChI=1/C20H17NO3S/c1-23-14-7-8-15-16(13-5-3-2-4-6-13)12-19(21-17(15)11-14)25-18-9-10-24-20(18)22/h2-8,11-12,18H,9-10H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0541 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -6.54162	SlogP: 4.318	Reactive groups: 0

Topological Properties
Globularity: 0.046581	Sterimol/B1: 2.55213	Sterimol/B2: 3.00645	Sterimol/B3: 3.36215
Sterimol/B4: 10.913	Sterimol/L: 15.8324

Surface and Volume Properties
Accessible surface: 582.747	Positive charged surface: 362.658	Negative charged surface: 211.149	Volume: 327
Hydrophobic surface: 479.196	Hydrophilic surface: 103.551

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