MMsINC Database Search


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MMsINC code: MMs02734888

Type: Neutral
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCN(CC2)C(=O)CC(C)(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-18-5-11-21(12-6-18)30(28,29)24-19-7-9-20(10-8-19)25-13-15-26(16-14-25)22(27)17-23(2,3)4/h5-12,24H,13-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.017 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -5.41826	SlogP: 3.88062	Reactive groups: 0

Topological Properties
Globularity: 0.0557531	Sterimol/B1: 2.07286	Sterimol/B2: 3.80563	Sterimol/B3: 4.14208
Sterimol/B4: 8.30708	Sterimol/L: 19.7892

Surface and Volume Properties
Accessible surface: 714.926	Positive charged surface: 475.18	Negative charged surface: 239.746	Volume: 414.375
Hydrophobic surface: 554.885	Hydrophilic surface: 160.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.