MMsINC Database Search


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MMsINC code: MMs01139757

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C21H24N2O2S/c1-13(2)15(4)22-20(24)17-9-6-8-16(11-17)12-26-21-23-19-14(3)7-5-10-18(19)25-21/h5-11,13,15H,12H2,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.122 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.77049	SlogP: 5.46922	Reactive groups: 0

Topological Properties
Globularity: 0.0406236	Sterimol/B1: 2.18482	Sterimol/B2: 2.60547	Sterimol/B3: 6.0841
Sterimol/B4: 6.89606	Sterimol/L: 21.2104

Surface and Volume Properties
Accessible surface: 671.129	Positive charged surface: 396.071	Negative charged surface: 275.057	Volume: 365.5
Hydrophobic surface: 506.644	Hydrophilic surface: 164.485

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.