MMsINC Database Search


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MMsINC code: MMs01211736

Type: Neutral
Formula: C₂₃H₂₈N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1occc1)c1nc(cc(n1)N(CC)CC)CC

InChI:

InChI=1/C23H28N4O2S/c1-4-19-14-21(27(5-2)6-3)26-23(25-19)30-16-17-9-11-18(12-10-17)22(28)24-15-20-8-7-13-29-20/h7-14H,4-6,15-16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2122 kcal/mol

Physical Properties
Molecular Weight: 424.569 g/mol	logS: -6.75263	SlogP: 5.23327	Reactive groups: 0

Topological Properties
Globularity: 0.0591871	Sterimol/B1: 2.52645	Sterimol/B2: 2.5567	Sterimol/B3: 6.77989
Sterimol/B4: 9.6437	Sterimol/L: 22.1313

Surface and Volume Properties
Accessible surface: 779.271	Positive charged surface: 480.197	Negative charged surface: 299.075	Volume: 422.5
Hydrophobic surface: 578.041	Hydrophilic surface: 201.23

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.