MMsINC Database Search


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MMsINC code: MMs00895007

Type: Neutral
Formula: C₂₃H₃₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(N(C)C)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H32N4O3S/c1-18(2)19-5-11-22(12-6-19)31(29,30)27-15-13-26(14-16-27)17-23(28)24-20-7-9-21(10-8-20)25(3)4/h5-12,18H,13-17H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.914 kcal/mol

Physical Properties
Molecular Weight: 444.6 g/mol	logS: -4.77337	SlogP: 2.821	Reactive groups: 0

Topological Properties
Globularity: 0.0550972	Sterimol/B1: 3.40879	Sterimol/B2: 3.77886	Sterimol/B3: 4.71882
Sterimol/B4: 7.75859	Sterimol/L: 21.3907

Surface and Volume Properties
Accessible surface: 748.076	Positive charged surface: 541.754	Negative charged surface: 206.322	Volume: 434.5
Hydrophobic surface: 613.364	Hydrophilic surface: 134.712

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

MMs00895008
CHEMDIV-ZINC02939785