MMsINC Database Search


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MMsINC code: MMs02971977

Type: Neutral
Formula: C₂₄H₃₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C(C)C)C(C)C)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H34N2O4S/c1-7-30-21-12-10-20(11-13-21)26(16-23(27)25-24(17(2)3)18(4)5)31(28,29)22-14-8-19(6)9-15-22/h8-15,17-18,24H,7,16H2,1-6H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.081 kcal/mol

Physical Properties
Molecular Weight: 446.612 g/mol	logS: -5.60788	SlogP: 4.38582	Reactive groups: 0

Topological Properties
Globularity: 0.120529	Sterimol/B1: 2.2026	Sterimol/B2: 4.48061	Sterimol/B3: 4.65026
Sterimol/B4: 14.2265	Sterimol/L: 15.7057

Surface and Volume Properties
Accessible surface: 753.884	Positive charged surface: 486.123	Negative charged surface: 267.76	Volume: 441.25
Hydrophobic surface: 592.642	Hydrophilic surface: 161.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.