MMsINC Database Search


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MMsINC code: MMs01211658

Type: Neutral
Formula: C₂₃H₃₂N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N(C)C1CCCCC1)CC

InChI:

InChI=1/C23H32N4OS/c1-4-19-15-21(27(3)20-9-7-6-8-10-20)26-23(25-19)29-16-17-11-13-18(14-12-17)22(28)24-5-2/h11-15,20H,4-10,16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1716 kcal/mol

Physical Properties
Molecular Weight: 412.602 g/mol	logS: -6.37709	SlogP: 5.11627	Reactive groups: 0

Topological Properties
Globularity: 0.0506241	Sterimol/B1: 2.57288	Sterimol/B2: 2.7208	Sterimol/B3: 5.49141
Sterimol/B4: 11.2274	Sterimol/L: 20.6284

Surface and Volume Properties
Accessible surface: 763.932	Positive charged surface: 536.575	Negative charged surface: 227.357	Volume: 421.25
Hydrophobic surface: 614.578	Hydrophilic surface: 149.354

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.