MMsINC Database Search


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MMsINC code: MMs01663661

Type: Neutral
Formula: C₂₄H₂₉NO₃S

SMILES:

s1cc(c2CCC(Cc12)C)C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C24H29NO3S/c1-17-7-8-20-21(16-29-22(20)13-17)24(27)28-15-23(26)25-11-9-19(10-12-25)14-18-5-3-2-4-6-18/h2-6,16-17,19H,7-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.968 kcal/mol

Physical Properties
Molecular Weight: 411.566 g/mol	logS: -5.8625	SlogP: 4.51091	Reactive groups: 0

Topological Properties
Globularity: 0.0224701	Sterimol/B1: 3.29193	Sterimol/B2: 3.60074	Sterimol/B3: 3.80318
Sterimol/B4: 6.97302	Sterimol/L: 21.4746

Surface and Volume Properties
Accessible surface: 711.744	Positive charged surface: 470.951	Negative charged surface: 240.793	Volume: 408.125
Hydrophobic surface: 627.254	Hydrophilic surface: 84.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.