MMsINC Database Search


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MMsINC code: MMs00570246

Type: Neutral
Formula: C₂₄H₂₃NO₂S

SMILES:

S(CCCC)c1ccc(N2C(O)(c3c(cccc3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C24H23NO2S/c1-2-3-17-28-20-15-13-19(14-16-20)25-23(26)21-11-7-8-12-22(21)24(25,27)18-9-5-4-6-10-18/h4-16,27H,2-3,17H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3366 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -7.0582	SlogP: 5.7441	Reactive groups: 0

Topological Properties
Globularity: 0.05959	Sterimol/B1: 3.40283	Sterimol/B2: 5.20949	Sterimol/B3: 5.50037
Sterimol/B4: 5.75386	Sterimol/L: 19.3527

Surface and Volume Properties
Accessible surface: 663.878	Positive charged surface: 380.767	Negative charged surface: 283.111	Volume: 380.25
Hydrophobic surface: 546.195	Hydrophilic surface: 117.683

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