MMsINC Database Search


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MMsINC code: MMs02598328

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S(Cc1ccc(cc1)C(OCCC)=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H25NO3S/c1-3-13-25-21(24)18-9-5-17(6-10-18)14-26-15-20(23)22-19-11-7-16(4-2)8-12-19/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0274 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -6.2466	SlogP: 4.95407	Reactive groups: 0

Topological Properties
Globularity: 0.0222731	Sterimol/B1: 2.12002	Sterimol/B2: 3.33453	Sterimol/B3: 4.11241
Sterimol/B4: 6.94494	Sterimol/L: 24.1735

Surface and Volume Properties
Accessible surface: 715.944	Positive charged surface: 464.393	Negative charged surface: 251.551	Volume: 372.625
Hydrophobic surface: 556.082	Hydrophilic surface: 159.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.