MMsINC Database Search


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MMsINC code: MMs02728905

Type: Neutral
Formula: C₂₅H₂₅NO₃S

SMILES:

S1CCN(C(=O)Cc2ccc(OC)cc2)C1c1ccccc1OCc1ccccc1

InChI:

InChI=1/C25H25NO3S/c1-28-21-13-11-19(12-14-21)17-24(27)26-15-16-30-25(26)22-9-5-6-10-23(22)29-18-20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.01 kcal/mol

Physical Properties
Molecular Weight: 419.545 g/mol	logS: -6.1445	SlogP: 5.45277	Reactive groups: 0

Topological Properties
Globularity: 0.106442	Sterimol/B1: 2.85273	Sterimol/B2: 5.56076	Sterimol/B3: 5.6673
Sterimol/B4: 6.62494	Sterimol/L: 20.0903

Surface and Volume Properties
Accessible surface: 709.03	Positive charged surface: 462.643	Negative charged surface: 246.387	Volume: 407.5
Hydrophobic surface: 654.168	Hydrophilic surface: 54.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.