MMsINC Database Search


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MMsINC code: MMs01061089

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

S(C)c1nc2c(cccc2)c(OCc2cc(ccc2)C)c1C(OC)=O

InChI:

InChI=1/C20H19NO3S/c1-13-7-6-8-14(11-13)12-24-18-15-9-4-5-10-16(15)21-19(25-3)17(18)20(22)23-2/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8327 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -5.98001	SlogP: 4.89712	Reactive groups: 0

Topological Properties
Globularity: 0.0339178	Sterimol/B1: 2.89898	Sterimol/B2: 3.55095	Sterimol/B3: 4.99691
Sterimol/B4: 7.41033	Sterimol/L: 15.3304

Surface and Volume Properties
Accessible surface: 601.525	Positive charged surface: 349.879	Negative charged surface: 247.206	Volume: 339.125
Hydrophobic surface: 514.885	Hydrophilic surface: 86.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.