MMsINC Database Search


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MMsINC code: MMs03421353

Type: Neutral
Formula: C₂₁H₂₁NO₃S

SMILES:

S1\C(=C/c2ccccc2OCc2ccccc2)\C(=O)N(CC(C)C)C1=O

InChI:

InChI=1/C21H21NO3S/c1-15(2)13-22-20(23)19(26-21(22)24)12-17-10-6-7-11-18(17)25-14-16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7782 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -5.5337	SlogP: 5.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0593629	Sterimol/B1: 2.83292	Sterimol/B2: 3.95803	Sterimol/B3: 4.63887
Sterimol/B4: 7.27623	Sterimol/L: 17.5063

Surface and Volume Properties
Accessible surface: 642.76	Positive charged surface: 362.182	Negative charged surface: 280.577	Volume: 352
Hydrophobic surface: 502.297	Hydrophilic surface: 140.463

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.