MMsINC Database Search


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MMsINC code: MMs01149788

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCC(C)C)c1oc2c(n1)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5551 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -7.27195	SlogP: 5.47082	Reactive groups: 0

Topological Properties
Globularity: 0.0363669	Sterimol/B1: 2.05046	Sterimol/B2: 2.66528	Sterimol/B3: 6.51214
Sterimol/B4: 6.91236	Sterimol/L: 22.3942

Surface and Volume Properties
Accessible surface: 689.771	Positive charged surface: 423.518	Negative charged surface: 266.252	Volume: 364.625
Hydrophobic surface: 530.588	Hydrophilic surface: 159.183

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.