MMsINC Database Search


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MMsINC code: MMs02026323

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

s1c2c(cccc2)c(NC(=O)c2ccc(OCCCC)cc2)c1C(OC)=O

InChI:

InChI=1/C21H21NO4S/c1-3-4-13-26-15-11-9-14(10-12-15)20(23)22-18-16-7-5-6-8-17(16)27-19(18)21(24)25-2/h5-12H,3-4,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.828 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -6.48453	SlogP: 5.1191	Reactive groups: 0

Topological Properties
Globularity: 0.0326227	Sterimol/B1: 2.68501	Sterimol/B2: 4.43188	Sterimol/B3: 6.04234
Sterimol/B4: 7.0601	Sterimol/L: 19.7673

Surface and Volume Properties
Accessible surface: 675.038	Positive charged surface: 420.253	Negative charged surface: 250.284	Volume: 363.75
Hydrophobic surface: 587.868	Hydrophilic surface: 87.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.