MMsINC Database Search


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MMsINC code: MMs00927212

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H26N4O2S/c1-17-6-5-7-19(14-17)23-25-20(18(2)29-23)15-30-16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.36 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -5.78103	SlogP: 4.20184	Reactive groups: 0

Topological Properties
Globularity: 0.0339478	Sterimol/B1: 3.7697	Sterimol/B2: 4.4254	Sterimol/B3: 4.77929
Sterimol/B4: 6.38766	Sterimol/L: 23.3401

Surface and Volume Properties
Accessible surface: 757.562	Positive charged surface: 511.271	Negative charged surface: 246.291	Volume: 412.125
Hydrophobic surface: 644.339	Hydrophilic surface: 113.223

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: 1

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Ions/Tautomers related molecules: no related molecules available.