MMsINC Database Search


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MMsINC code: MMs03424172

Type: Neutral
Formula: C₂₁H₂₁NO₃S

SMILES:

S1\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8636 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -5.84715	SlogP: 5.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0455194	Sterimol/B1: 2.48709	Sterimol/B2: 2.68847	Sterimol/B3: 4.45157
Sterimol/B4: 9.80635	Sterimol/L: 18.0441

Surface and Volume Properties
Accessible surface: 654.264	Positive charged surface: 373.891	Negative charged surface: 280.373	Volume: 356
Hydrophobic surface: 518.296	Hydrophilic surface: 135.968

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.