MMsINC Database Search


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MMsINC code: MMs01061087

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

S(C)c1nc2c(cccc2)c(OCc2ccc(cc2)C)c1C(OC)=O

InChI:

InChI=1/C20H19NO3S/c1-13-8-10-14(11-9-13)12-24-18-15-6-4-5-7-16(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)=85.9289 kcal/mol

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

Topological Properties
Globularity: 0.0318951	Sterimol/B1: 3.11015	Sterimol/B2: 3.35162	Sterimol/B3: 6.0562
Sterimol/B4: 6.55738	Sterimol/L: 16.7222

Surface and Volume Properties
Accessible surface: 608.291	Positive charged surface: 355.754	Negative charged surface: 247.764	Volume: 339.75
Hydrophobic surface: 520.507	Hydrophilic surface: 87.784

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.