MMsINC Database Search


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MMsINC code: MMs01013320

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

s1c2cc(n(c2cc1C)Cc1cc(OC)ccc1)C(OC)=O

InChI:

InChI=1/C17H17NO3S/c1-11-7-14-16(22-11)9-15(17(19)21-3)18(14)10-12-5-4-6-13(8-12)20-2/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0391 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.85766	SlogP: 4.12112	Reactive groups: 0

Topological Properties
Globularity: 0.108254	Sterimol/B1: 3.57118	Sterimol/B2: 3.65531	Sterimol/B3: 5.74267
Sterimol/B4: 7.34269	Sterimol/L: 13.1012

Surface and Volume Properties
Accessible surface: 542.612	Positive charged surface: 344.99	Negative charged surface: 197.623	Volume: 300.625
Hydrophobic surface: 481.312	Hydrophilic surface: 61.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.