MMsINC Database Search


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MMsINC code: MMs01506973

Type: Neutral
Formula: C₂₃H₂₉ClN₂O₃S₂

SMILES:

Clc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3c(C)c(cc(C)c3C)C)CC2)cc1

InChI:

InChI=1/C23H29ClN2O3S2/c1-16-15-17(2)19(4)23(18(16)3)31(28,29)26-12-10-25(11-13-26)22(27)9-14-30-21-7-5-20(24)6-8-21/h5-8,15H,9-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.831 kcal/mol

Physical Properties
Molecular Weight: 481.081 g/mol	logS: -6.21459	SlogP: 4.58898	Reactive groups: 0

Topological Properties
Globularity: 0.0730991	Sterimol/B1: 2.47727	Sterimol/B2: 3.05171	Sterimol/B3: 6.74004
Sterimol/B4: 6.79322	Sterimol/L: 21.9267

Surface and Volume Properties
Accessible surface: 744.53	Positive charged surface: 410.356	Negative charged surface: 334.174	Volume: 440.25
Hydrophobic surface: 637.992	Hydrophilic surface: 106.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.