MMsINC Database Search


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MMsINC code: MMs00481097

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(CCC(N1Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C21H24N2O2S/c1-3-15-8-10-17(11-9-15)22-20(24)19(12-13-26-2)23-14-16-6-4-5-7-18(16)21(23)25/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1204 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.72664	SlogP: 4.23157	Reactive groups: 0

Topological Properties
Globularity: 0.0575402	Sterimol/B1: 3.00032	Sterimol/B2: 4.72706	Sterimol/B3: 5.29857
Sterimol/B4: 7.43292	Sterimol/L: 17.4816

Surface and Volume Properties
Accessible surface: 666.505	Positive charged surface: 400.309	Negative charged surface: 266.197	Volume: 363.25
Hydrophobic surface: 549.799	Hydrophilic surface: 116.706

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.