MMsINC Database Search


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MMsINC code: MMs01507226

Type: Neutral
Formula: C₂₄H₃₁ClN₂O₄S

SMILES:

Clc1cc(C(C)C)c(OCC(=O)N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)cc1C

InChI:

InChI=1/C24H31ClN2O4S/c1-16(2)21-14-22(25)19(5)13-23(21)31-15-24(28)26-8-10-27(11-9-26)32(29,30)20-7-6-17(3)18(4)12-20/h6-7,12-14,16H,8-11,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.938 kcal/mol

Physical Properties
Molecular Weight: 479.041 g/mol	logS: -6.39209	SlogP: 4.30056	Reactive groups: 0

Topological Properties
Globularity: 0.0850881	Sterimol/B1: 2.112	Sterimol/B2: 4.78198	Sterimol/B3: 5.90997
Sterimol/B4: 7.08025	Sterimol/L: 20.1221

Surface and Volume Properties
Accessible surface: 782.225	Positive charged surface: 469.435	Negative charged surface: 312.79	Volume: 449.625
Hydrophobic surface: 654.779	Hydrophilic surface: 127.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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.